For BMRB entry 25791: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.377 0.070 RESID 2 (Q): C 176.144 176.144 177.120 -0.976 RESID 2 (Q): CA 56.209 56.209 58.387 -2.178 RESID 2 (Q): CB 29.459 29.459 28.616 0.842 RESID 3 (Q): N 122.052 122.052 118.966 3.086 RESID 3 (Q): HA 4.323 4.323 4.101 0.222 RESID 3 (Q): C 176.988 176.988 178.294 -1.306 RESID 3 (Q): CA 57.403 57.403 58.707 -1.304 RESID 3 (Q): CB 29.239 29.239 28.154 1.085 RESID 3 (Q): H 8.780 8.780 8.733 0.047 RESID 4 (K): N 121.855 121.855 120.604 1.251 RESID 4 (K): HA 4.004 4.004 4.129 -0.125 RESID 4 (K): C 177.638 177.638 178.477 -0.839 RESID 4 (K): CA 60.239 60.239 59.228 1.011 RESID 4 (K): CB 32.699 32.699 32.156 0.543 RESID 4 (K): H 8.528 8.528 7.682 0.846 RESID 5 (Q): N 116.397 116.397 118.925 -2.528 RESID 5 (Q): HA 3.941 3.941 3.830 0.111 RESID 5 (Q): C 178.761 178.761 178.564 0.197 RESID 5 (Q): CA 59.349 59.349 59.195 0.154 RESID 5 (Q): CB 27.950 27.950 28.610 -0.660 RESID 5 (Q): H 8.223 8.223 7.707 0.516 RESID 6 (Q): N 119.262 119.262 118.460 0.802 RESID 6 (Q): HA 4.128 4.128 4.093 0.035 RESID 6 (Q): C 179.018 179.018 178.369 0.649 RESID 6 (Q): CA 59.089 59.089 58.883 0.206 RESID 6 (Q): CB 28.710 28.710 28.165 0.545 RESID 6 (Q): H 7.848 7.848 7.876 -0.028 RESID 7 (I): N 121.296 121.296 120.917 0.379 RESID 7 (I): HA 3.583 3.583 3.846 -0.263 RESID 7 (I): C 177.833 177.833 178.052 -0.219 RESID 7 (I): CA 65.129 65.129 62.683 2.446 RESID 7 (I): CB 38.206 38.206 37.087 1.119 RESID 7 (I): H 8.095 8.095 7.198 0.897 RESID 8 (M): N 117.603 117.603 119.144 -1.541 RESID 8 (M): HA 3.985 3.985 3.966 0.019 RESID 8 (M): C 177.355 177.355 178.852 -1.497 RESID 8 (M): CA 59.932 59.932 59.755 0.177 RESID 8 (M): CB 32.721 32.721 31.966 0.755 RESID 8 (M): H 8.672 8.672 8.303 0.369 RESID 9 (A): N 118.774 118.774 121.389 -2.615 RESID 9 (A): HA 4.046 4.046 3.985 0.061 RESID 9 (A): C 180.546 180.546 179.104 1.442 RESID 9 (A): CA 55.385 55.385 55.078 0.307 RESID 9 (A): CB 17.898 17.898 18.052 -0.154 RESID 9 (A): H 7.795 7.795 8.139 -0.344 RESID 10 (A): N 120.854 120.854 121.379 -0.525 RESID 10 (A): HA 4.205 4.205 4.082 0.123 RESID 10 (A): C 181.200 181.200 179.471 1.729 RESID 10 (A): CA 55.012 55.012 54.533 0.479 RESID 10 (A): CB 19.261 19.261 18.532 0.729 RESID 10 (A): H 7.438 7.438 7.533 -0.095 RESID 11 (L): N 120.775 120.775 118.842 1.933 RESID 11 (L): HA 3.748 3.748 3.836 -0.088 RESID 11 (L): C 179.041 179.041 179.399 -0.358 RESID 11 (L): CA 58.346 58.346 57.844 0.502 RESID 11 (L): CB 39.977 39.977 41.288 -1.311 RESID 11 (L): H 8.757 8.757 8.553 0.204 RESID 12 (N): N 116.313 116.313 118.263 -1.950 RESID 12 (N): HA 4.564 4.564 4.490 0.074 RESID 12 (N): C 178.900 178.900 177.679 1.221 RESID 12 (N): CA 54.065 54.065 56.077 -2.012 RESID 12 (N): CB 36.993 36.993 38.701 -1.708 RESID 12 (N): H 8.850 8.850 8.628 0.222 RESID 13 (S): N 114.747 114.747 116.125 -1.378 RESID 13 (S): HA 4.370 4.370 4.113 0.257 RESID 13 (S): C 176.515 176.515 176.886 -0.371 RESID 13 (S): CA 61.141 61.141 61.276 -0.135 RESID 13 (S): CB 63.044 63.044 63.164 -0.120 RESID 13 (S): H 7.672 7.672 7.883 -0.211 RESID 14 (Q): N 119.954 119.954 118.469 1.485 RESID 14 (Q): HA 4.218 4.218 4.208 0.010 RESID 14 (Q): C 178.208 178.208 177.146 1.062 RESID 14 (Q): CA 57.749 57.749 58.085 -0.336 RESID 14 (Q): CB 28.700 28.700 28.890 -0.190 RESID 14 (Q): H 7.573 7.573 7.716 -0.143 RESID 15 (T): N 107.493 107.493 108.255 -0.762 RESID 15 (T): HA 3.899 3.899 4.522 -0.623 RESID 15 (T): C 174.683 174.683 174.686 -0.003 RESID 15 (T): CA 61.551 61.551 60.727 0.824 RESID 15 (T): CB 69.226 69.226 69.379 -0.153 RESID 15 (T): H 7.741 7.741 7.449 0.292 RESID 16 (A): N 124.034 124.034 125.811 -1.777 RESID 16 (A): HA 4.135 4.135 4.012 0.123 RESID 16 (A): C 179.899 179.899 178.944 0.955 RESID 16 (A): CA 56.207 56.207 55.544 0.663 RESID 16 (A): CB 18.724 18.724 17.629 1.095 RESID 16 (A): H 6.873 6.873 7.633 -0.760 RESID 17 (V): N 117.150 117.150 117.696 -0.546 RESID 17 (V): HA 3.714 3.714 3.715 -0.001 RESID 17 (V): C 178.537 178.537 177.300 1.237 RESID 17 (V): CA 66.508 66.508 65.150 1.358 RESID 17 (V): CB 31.693 31.693 31.766 -0.073 RESID 17 (V): H 8.162 8.162 8.359 -0.197 RESID 18 (Q): N 119.489 119.489 119.269 0.220 RESID 18 (Q): HA 4.057 4.057 4.076 -0.019 RESID 18 (Q): C 180.429 180.429 178.753 1.676 RESID 18 (Q): CA 59.699 59.699 58.964 0.735 RESID 18 (Q): CB 29.186 29.186 28.574 0.612 RESID 18 (Q): H 8.451 8.451 7.936 0.515 RESID 19 (F): N 117.940 117.940 118.724 -0.784 RESID 19 (F): HA 4.830 4.830 4.452 0.379 RESID 19 (F): C 177.858 177.858 178.297 -0.439 RESID 19 (F): CA 57.029 57.029 58.581 -1.552 RESID 19 (F): CB 35.905 35.905 38.090 -2.185 RESID 19 (F): H 8.924 8.924 8.704 0.220 RESID 20 (Q): N 120.297 120.297 119.560 0.737 RESID 20 (Q): HA 4.106 4.106 3.962 0.144 RESID 20 (Q): C 178.986 178.986 178.654 0.332 RESID 20 (Q): CA 59.563 59.563 59.723 -0.160 RESID 20 (Q): CB 27.895 27.895 28.517 -0.622 RESID 20 (Q): H 8.264 8.264 8.246 0.018 RESID 21 (Q): N 118.595 118.595 119.320 -0.725 RESID 21 (Q): HA 4.082 4.082 4.056 0.026 RESID 21 (Q): C 178.806 178.806 178.654 0.152 RESID 21 (Q): CA 59.170 59.170 59.048 0.122 RESID 21 (Q): CB 28.196 28.196 28.867 -0.671 RESID 21 (Q): H 8.527 8.527 8.462 0.065 RESID 22 (Y): N 119.594 119.594 121.641 -2.047 RESID 22 (Y): HA 4.247 4.247 4.563 -0.316 RESID 22 (Y): C 177.789 177.789 177.370 0.419 RESID 22 (Y): CA 61.712 61.712 60.089 1.623 RESID 22 (Y): CB 38.724 38.724 38.530 0.194 RESID 22 (Y): H 7.843 7.843 8.089 -0.246 RESID 23 (A): N 120.663 120.663 121.452 -0.789 RESID 23 (A): HA 3.857 3.857 3.756 0.101 RESID 23 (A): C 179.319 179.319 178.706 0.613 RESID 23 (A): CA 55.589 55.589 54.911 0.678 RESID 23 (A): CB 18.482 18.482 18.160 0.322 RESID 23 (A): H 8.612 8.612 8.704 -0.092 RESID 24 (A): N 119.002 119.002 120.470 -1.468 RESID 24 (A): HA 3.938 3.938 4.106 -0.168 RESID 24 (A): C 178.987 178.987 179.065 -0.078 RESID 24 (A): CA 54.317 54.317 54.068 0.249 RESID 24 (A): CB 17.891 17.891 18.451 -0.559 RESID 24 (A): H 8.168 8.168 7.994 0.174 RESID 25 (Q): N 115.599 115.599 117.167 -1.568 RESID 25 (Q): HA 4.004 4.004 4.017 -0.013 RESID 25 (Q): C 177.818 177.818 178.430 -0.612 RESID 25 (Q): CA 57.454 57.454 58.154 -0.700 RESID 25 (Q): CB 28.455 28.455 28.904 -0.449 RESID 25 (Q): H 7.300 7.300 7.579 -0.279 RESID 26 (Q): N 116.989 116.989 116.457 0.532 RESID 26 (Q): HA 3.704 3.704 3.843 -0.139 RESID 26 (Q): C 175.979 175.979 176.121 -0.142 RESID 26 (Q): CA 56.788 56.788 57.041 -0.254 RESID 26 (Q): CB 29.080 29.080 29.293 -0.212 RESID 26 (Q): H 7.401 7.401 7.477 -0.076 RESID 27 (Y): N 114.712 114.712 117.665 -2.953 RESID 27 (Y): HA 5.078 5.078 4.887 0.191 RESID 27 (Y): C 172.931 172.931 173.692 -0.761 RESID 27 (Y): CA 55.167 55.167 54.506 0.661 RESID 27 (Y): CB 39.660 39.660 38.196 1.464 RESID 27 (Y): H 7.675 7.675 8.003 -0.328 RESID 28 (P): HA 4.362 4.362 4.335 0.027 RESID 28 (P): C 179.333 179.333 177.908 1.425 RESID 28 (P): CA 64.394 64.394 64.131 0.263 RESID 28 (P): CB 31.254 31.254 32.371 -1.117 RESID 29 (G): N 110.091 110.091 112.873 -2.782 RESID 29 (G): C 173.218 173.218 174.783 -1.565 RESID 29 (G): CA 45.912 45.912 45.328 0.584 RESID 29 (G): H 8.826 8.826 8.755 0.071 RESID 30 (N): N 118.603 118.603 122.391 -3.788 RESID 30 (N): HA 4.999 4.999 4.984 0.015 RESID 30 (N): C 173.977 173.977 175.043 -1.066 RESID 30 (N): CA 51.185 51.185 51.415 -0.230 RESID 30 (N): CB 38.426 38.426 37.598 0.828 RESID 30 (N): H 7.293 7.293 7.736 -0.443 RESID 31 (Y): N 125.240 125.240 126.839 -1.599 RESID 31 (Y): HA 3.898 3.898 4.056 -0.158 RESID 31 (Y): C 177.343 177.343 176.878 0.465 RESID 31 (Y): CA 61.811 61.811 62.781 -0.970 RESID 31 (Y): CB 38.357 38.357 38.765 -0.408 RESID 31 (Y): H 8.509 8.509 7.900 0.609 RESID 32 (E): N 118.993 118.993 117.948 1.045 RESID 32 (E): HA 3.900 3.900 3.801 0.099 RESID 32 (E): C 179.549 179.549 178.716 0.833 RESID 32 (E): CA 60.112 60.112 60.041 0.070 RESID 32 (E): CB 29.168 29.168 28.867 0.301 RESID 32 (E): H 8.714 8.714 8.746 -0.032 RESID 33 (Q): N 117.037 117.037 117.917 -0.880 RESID 33 (Q): HA 3.733 3.733 3.825 -0.092 RESID 33 (Q): C 179.119 179.119 178.580 0.539 RESID 33 (Q): CA 57.702 57.702 58.429 -0.727 RESID 33 (Q): CB 27.626 27.626 27.654 -0.028 RESID 33 (Q): H 7.536 7.536 8.319 -0.783 RESID 34 (Q): N 117.723 117.723 119.630 -1.907 RESID 34 (Q): HA 3.811 3.811 4.027 -0.216 RESID 34 (Q): C 177.634 177.634 178.549 -0.915 RESID 34 (Q): CA 60.165 60.165 59.340 0.825 RESID 34 (Q): CB 27.501 27.501 28.542 -1.041 RESID 34 (Q): H 7.968 7.968 8.326 -0.358 RESID 35 (Q): N 115.293 115.293 118.890 -3.597 RESID 35 (Q): HA 3.791 3.791 3.940 -0.149 RESID 35 (Q): C 178.757 178.757 178.561 0.196 RESID 35 (Q): CA 58.610 58.610 58.463 0.147 RESID 35 (Q): CB 28.205 28.205 28.200 0.005 RESID 35 (Q): H 7.870 7.870 7.871 -0.001 RESID 36 (I): N 120.769 120.769 120.453 0.316 RESID 36 (I): HA 3.564 3.564 3.613 -0.049 RESID 36 (I): C 178.273 178.273 178.182 0.091 RESID 36 (I): CA 65.236 65.236 65.211 0.025 RESID 36 (I): CB 38.373 38.373 37.605 0.768 RESID 36 (I): H 7.503 7.503 8.154 -0.651 RESID 37 (L): N 121.056 121.056 121.176 -0.120 RESID 37 (L): HA 4.309 4.309 4.042 0.267 RESID 37 (L): C 178.348 178.348 178.182 0.166 RESID 37 (L): CA 57.734 57.734 57.844 -0.110 RESID 37 (L): CB 41.516 41.516 41.699 -0.183 RESID 37 (L): H 7.678 7.678 7.684 -0.006 RESID 38 (I): N 119.334 119.334 119.920 -0.586 RESID 38 (I): HA 3.341 3.341 3.452 -0.111 RESID 38 (I): C 177.371 177.371 177.974 -0.603 RESID 38 (I): CA 67.085 67.085 65.628 1.457 RESID 38 (I): CB 38.349 38.349 37.532 0.817 RESID 38 (I): H 8.702 8.702 8.171 0.531 RESID 39 (R): N 117.798 117.798 119.508 -1.710 RESID 39 (R): HA 4.215 4.215 4.264 -0.049 RESID 39 (R): C 179.555 179.555 179.293 0.262 RESID 39 (R): CA 59.459 59.459 59.651 -0.192 RESID 39 (R): CB 29.752 29.752 29.846 -0.094 RESID 39 (R): H 7.739 7.739 8.383 -0.644 RESID 40 (Q): N 119.432 119.432 118.532 0.900 RESID 40 (Q): HA 4.137 4.137 4.030 0.107 RESID 40 (Q): C 179.522 179.522 178.470 1.052 RESID 40 (Q): CA 59.260 59.260 59.055 0.205 RESID 40 (Q): CB 28.358 28.358 28.677 -0.319 RESID 40 (Q): H 7.811 7.811 7.638 0.173 RESID 41 (L): N 121.592 121.592 120.175 1.417 RESID 41 (L): HA 3.687 3.687 3.686 0.001 RESID 41 (L): C 178.974 178.974 178.925 0.049 RESID 41 (L): CA 57.963 57.963 57.624 0.339 RESID 41 (L): CB 39.852 39.852 40.789 -0.937 RESID 41 (L): H 8.648 8.648 8.096 0.552 RESID 42 (Q): N 119.054 119.054 118.374 0.680 RESID 42 (Q): HA 4.544 4.544 4.235 0.309 RESID 42 (Q): C 180.176 180.176 178.808 1.368 RESID 42 (Q): CA 59.234 59.234 59.607 -0.373 RESID 42 (Q): CB 27.920 27.920 28.685 -0.765 RESID 42 (Q): H 8.641 8.641 8.551 0.090 RESID 43 (E): N 121.517 121.517 120.485 1.032 RESID 43 (E): HA 4.236 4.236 4.138 0.098 RESID 43 (E): C 179.721 179.721 178.954 0.767 RESID 43 (E): CA 59.667 59.667 59.369 0.298 RESID 43 (E): CB 29.258 29.258 29.507 -0.249 RESID 43 (E): H 8.111 8.111 7.744 0.367 RESID 44 (Q): N 119.240 119.240 119.291 -0.051 RESID 44 (Q): HA 4.116 4.116 4.221 -0.105 RESID 44 (Q): C 179.012 179.012 178.386 0.626 RESID 44 (Q): CA 59.149 59.149 59.052 0.097 RESID 44 (Q): CB 28.854 28.854 28.849 0.005 RESID 44 (Q): H 8.372 8.372 8.085 0.287 RESID 45 (H): N 121.705 121.705 120.462 1.243 RESID 45 (H): HA 4.280 4.280 4.278 0.002 RESID 45 (H): C 176.395 176.395 177.180 -0.785 RESID 45 (H): CA 60.359 60.359 59.143 1.216 RESID 45 (H): CB 32.325 32.325 30.552 1.773 RESID 45 (H): H 9.472 9.472 8.517 0.955 RESID 46 (Y): N 119.039 119.039 120.250 -1.211 RESID 46 (Y): HA 3.849 3.849 3.992 -0.143 RESID 46 (Y): C 176.664 176.664 178.026 -1.362 RESID 46 (Y): CA 62.251 62.251 61.874 0.377 RESID 46 (Y): CB 37.672 37.672 38.306 -0.634 RESID 46 (Y): H 8.253 8.253 8.049 0.204 RESID 47 (Q): N 116.407 116.407 117.526 -1.119 RESID 47 (Q): HA 3.784 3.784 3.741 0.043 RESID 47 (Q): C 179.048 179.048 178.301 0.747 RESID 47 (Q): CA 58.949 58.949 59.694 -0.745 RESID 47 (Q): CB 28.181 28.181 28.506 -0.325 RESID 47 (Q): H 7.814 7.814 8.620 -0.806 RESID 48 (Q): N 119.803 119.803 119.668 0.135 RESID 48 (Q): HA 3.977 3.977 4.064 -0.087 RESID 48 (Q): C 177.741 177.741 178.139 -0.398 RESID 48 (Q): CA 58.314 58.314 58.342 -0.028 RESID 48 (Q): CB 28.328 28.328 28.358 -0.030 RESID 48 (Q): H 8.645 8.645 8.279 0.366 RESID 49 (Y): N 121.342 121.342 122.029 -0.687 RESID 49 (Y): HA 3.640 3.640 4.183 -0.543 RESID 49 (Y): C 176.021 176.021 177.559 -1.538 RESID 49 (Y): CA 62.109 62.109 61.569 0.540 RESID 49 (Y): CB 38.907 38.907 38.205 0.702 RESID 49 (Y): H 9.105 9.105 8.785 0.320 RESID 50 (M): N 115.522 115.522 118.277 -2.755 RESID 50 (M): HA 4.040 4.040 3.678 0.362 RESID 50 (M): C 179.841 179.841 178.145 1.696 RESID 50 (M): CA 56.623 56.623 58.493 -1.870 RESID 50 (M): CB 30.099 30.099 32.149 -2.050 RESID 50 (M): H 8.060 8.060 8.311 -0.251 RESID 51 (Q): N 118.942 118.942 118.649 0.293 RESID 51 (Q): HA 4.065 4.065 3.876 0.189 RESID 51 (Q): C 178.707 178.707 178.280 0.427 RESID 51 (Q): CA 58.941 58.941 59.417 -0.476 RESID 51 (Q): CB 28.489 28.489 28.374 0.115 RESID 51 (Q): H 7.830 7.830 7.759 0.071 RESID 52 (Q): N 119.210 119.210 119.289 -0.079 RESID 52 (Q): HA 4.057 4.057 4.037 0.020 RESID 52 (Q): C 178.738 178.738 178.611 0.127 RESID 52 (Q): CA 58.749 58.749 58.649 0.100 RESID 52 (Q): CB 28.403 28.403 28.623 -0.220 RESID 52 (Q): H 8.187 8.187 8.127 0.060 RESID 53 (L): N 121.233 121.233 120.901 0.332 RESID 53 (L): HA 3.841 3.841 3.852 -0.011 RESID 53 (L): C 179.191 179.191 177.907 1.284 RESID 53 (L): CA 57.745 57.745 57.523 0.222 RESID 53 (L): CB 41.866 41.866 41.227 0.639 RESID 53 (L): H 8.441 8.441 8.131 0.310 RESID 54 (Y): N 118.505 118.505 119.296 -0.791 RESID 54 (Y): HA 4.318 4.318 3.889 0.429 RESID 54 (Y): C 177.535 177.535 177.619 -0.084 RESID 54 (Y): CA 60.477 60.477 62.118 -1.641 RESID 54 (Y): CB 37.786 37.786 38.279 -0.493 RESID 54 (Y): H 7.819 7.819 7.906 -0.087 RESID 55 (Q): N 117.299 117.299 117.789 -0.490 RESID 55 (Q): HA 3.899 3.899 4.006 -0.107 RESID 55 (Q): C 179.041 179.041 178.408 0.633 RESID 55 (Q): CA 58.709 58.709 59.151 -0.443 RESID 55 (Q): CB 28.215 28.215 28.669 -0.454 RESID 55 (Q): H 7.735 7.735 7.708 0.027 RESID 56 (V): N 120.879 120.879 120.086 0.793 RESID 56 (V): HA 3.792 3.792 3.622 0.170 RESID 56 (V): C 178.262 178.262 177.803 0.459 RESID 56 (V): CA 65.942 65.942 66.569 -0.627 RESID 56 (V): CB 31.879 31.879 31.495 0.384 RESID 56 (V): H 8.014 8.014 7.533 0.481 RESID 57 (Q): N 120.513 120.513 119.942 0.571 RESID 57 (Q): HA 4.060 4.060 4.257 -0.197 RESID 57 (Q): C 178.772 178.772 178.344 0.428 RESID 57 (Q): CA 58.616 58.616 58.076 0.540 RESID 57 (Q): CB 27.985 27.985 27.914 0.071 RESID 57 (Q): H 8.103 8.103 8.293 -0.190 RESID 58 (L): N 121.244 121.244 121.643 -0.399 RESID 58 (L): HA 4.005 4.005 4.010 -0.005 RESID 58 (L): C 179.134 179.134 177.916 1.218 RESID 58 (L): CA 57.506 57.506 57.217 0.289 RESID 58 (L): CB 41.803 41.803 41.397 0.406 RESID 58 (L): H 8.176 8.176 7.745 0.431 RESID 59 (A): N 121.608 121.608 121.389 0.219 RESID 59 (A): HA 4.165 4.165 3.877 0.287 RESID 59 (A): C 180.497 180.497 179.808 0.689 RESID 59 (A): CA 54.582 54.582 55.283 -0.701 RESID 59 (A): CB 18.053 18.053 18.111 -0.058 RESID 59 (A): H 7.833 7.833 8.060 -0.227 RESID 60 (Q): N 118.335 118.335 117.874 0.461 RESID 60 (Q): HA 4.148 4.148 3.871 0.277 RESID 60 (Q): C 178.334 178.334 178.405 -0.071 RESID 60 (Q): CA 57.977 57.977 58.945 -0.968 RESID 60 (Q): CB 28.435 28.435 28.567 -0.132 RESID 60 (Q): H 8.081 8.081 8.215 -0.134 RESID 61 (Q): N 120.206 120.206 119.904 0.302 RESID 61 (Q): HA 4.162 4.162 3.921 0.241 RESID 61 (Q): C 178.002 178.002 178.519 -0.517 RESID 61 (Q): CA 57.905 57.905 58.991 -1.086 RESID 61 (Q): CB 28.579 28.579 28.552 0.027 RESID 61 (Q): H 8.111 8.111 7.983 0.128 RESID 62 (Q): N 118.980 118.980 118.780 0.200 RESID 62 (Q): HA 4.129 4.129 4.273 -0.144 RESID 62 (Q): C 177.624 177.624 178.467 -0.843 RESID 62 (Q): CA 57.636 57.636 58.694 -1.058 RESID 62 (Q): CB 28.636 28.636 28.774 -0.138 RESID 62 (Q): H 8.203 8.203 8.539 -0.336 RESID 63 (A): N 122.712 122.712 121.684 1.028 RESID 63 (A): HA 4.206 4.206 4.172 0.034 RESID 63 (A): C 178.922 178.922 178.745 0.177 RESID 63 (A): CA 53.896 53.896 54.337 -0.440 RESID 63 (A): CB 18.459 18.459 18.204 0.255 RESID 63 (A): H 8.004 8.004 8.020 -0.016 RESID 64 (A): N 120.813 120.813 120.804 0.009 RESID 64 (A): HA 4.232 4.232 4.154 0.078 RESID 64 (A): C 178.732 178.732 178.710 0.022 RESID 64 (A): CA 53.516 53.516 54.081 -0.565 RESID 64 (A): CB 18.630 18.630 19.158 -0.528 RESID 64 (A): H 7.837 7.837 7.706 0.131 RESID 65 (L): N 119.196 119.196 119.338 -0.142 RESID 65 (L): HA 4.257 4.257 4.249 0.008 RESID 65 (L): C 178.038 178.038 177.988 0.050 RESID 65 (L): CA 55.822 55.822 56.499 -0.677 RESID 65 (L): CB 42.264 42.264 42.044 0.220 RESID 65 (L): H 7.765 7.765 7.720 0.045 RESID 66 (Q): N 119.365 119.365 114.422 4.943 RESID 66 (Q): HA 4.275 4.275 3.948 0.327 RESID 66 (Q): C 176.120 176.120 175.431 0.689 RESID 66 (Q): CA 56.067 56.067 57.272 -1.205 RESID 66 (Q): CB 29.132 29.132 26.193 2.939 RESID 66 (Q): H 7.967 7.967 8.383 -0.416 RESID 67 (K): N 121.521 121.521 119.783 1.738 RESID 67 (K): HA 4.309 4.309 4.383 -0.074 RESID 67 (K): C 176.437 176.437 175.845 0.592 RESID 67 (K): CA 56.389 56.389 55.720 0.669 RESID 67 (K): CB 33.041 33.041 32.695 0.346 RESID 67 (K): H 8.053 8.053 7.840 0.213 RESID 68 (Q): N 121.970 121.970 116.737 5.233 RESID 68 (Q): HA 4.339 4.339 3.918 0.421 RESID 68 (Q): C 175.120 175.120 174.180 0.940 RESID 68 (Q): CA 56.000 56.000 57.116 -1.116 RESID 68 (Q): CB 29.498 29.498 27.274 2.224 RESID 68 (Q): H 8.314 8.314 8.500 -0.186 N HA C CA CB H RESID 3 (Q): 3.086 0.222 -1.306 -1.304 1.085 0.047 RESID 4 (K): 1.251 -0.125 -0.839 1.011 0.543 0.846 RESID 5 (Q): -2.528 0.111 0.197 0.154 -0.660 0.516 RESID 6 (Q): 0.802 0.035 0.649 0.206 0.545 -0.028 RESID 7 (I): 0.379 -0.263 -0.219 2.446 1.119 0.897 RESID 8 (M): -1.541 0.019 -1.497 0.177 0.755 0.369 RESID 9 (A): -2.615 0.061 1.442 0.307 -0.154 -0.344 RESID 10 (A): -0.525 0.123 1.729 0.479 0.729 -0.095 RESID 11 (L): 1.933 -0.088 -0.358 0.502 -1.311 0.204 RESID 12 (N): -1.950 0.074 1.221 -2.012 -1.708 0.222 RESID 13 (S): -1.378 0.257 -0.371 -0.135 -0.120 -0.211 RESID 14 (Q): 1.485 0.010 1.062 -0.336 -0.190 -0.143 RESID 15 (T): -0.762 -0.623 -0.003 0.824 -0.153 0.292 RESID 16 (A): -1.777 0.123 0.955 0.663 1.095 -0.760 RESID 17 (V): -0.546 -0.001 1.237 1.358 -0.073 -0.197 RESID 18 (Q): 0.220 -0.019 1.676 0.735 0.612 0.515 RESID 19 (F): -0.784 0.379 -0.439 -1.552 -2.185 0.220 RESID 20 (Q): 0.737 0.144 0.332 -0.160 -0.622 0.018 RESID 21 (Q): -0.725 0.026 0.152 0.122 -0.671 0.065 RESID 22 (Y): -2.047 -0.316 0.419 1.623 0.194 -0.246 RESID 23 (A): -0.789 0.101 0.613 0.678 0.322 -0.092 RESID 24 (A): -1.468 -0.168 -0.078 0.249 -0.559 0.174 RESID 25 (Q): -1.568 -0.013 -0.612 -0.700 -0.449 -0.279 RESID 26 (Q): 0.532 -0.139 -0.142 -0.254 -0.212 -0.076 RESID 27 (Y): -2.953 0.191 -0.761 0.661 1.464 -0.328 RESID 28 (P): ----- 0.027 1.425 0.263 -1.117 ----- RESID 29 (G): -2.782 ----- -1.565 0.584 ----- 0.071 RESID 30 (N): -3.788 0.015 -1.066 -0.230 0.828 -0.443 RESID 31 (Y): -1.599 -0.158 0.465 -0.970 -0.408 0.609 RESID 32 (E): 1.045 0.099 0.833 0.070 0.301 -0.032 RESID 33 (Q): -0.880 -0.092 0.539 -0.727 -0.028 -0.783 RESID 34 (Q): -1.907 -0.216 -0.915 0.825 -1.041 -0.358 RESID 35 (Q): -3.597 -0.149 0.196 0.147 0.005 -0.001 RESID 36 (I): 0.316 -0.049 0.091 0.025 0.768 -0.651 RESID 37 (L): -0.120 0.267 0.166 -0.110 -0.183 -0.006 RESID 38 (I): -0.586 -0.111 -0.603 1.457 0.817 0.531 RESID 39 (R): -1.710 -0.049 0.262 -0.192 -0.094 -0.644 RESID 40 (Q): 0.900 0.107 1.052 0.205 -0.319 0.173 RESID 41 (L): 1.417 0.001 0.049 0.339 -0.937 0.552 RESID 42 (Q): 0.680 0.309 1.368 -0.373 -0.765 0.090 RESID 43 (E): 1.032 0.098 0.767 0.298 -0.249 0.367 RESID 44 (Q): -0.051 -0.105 0.626 0.097 0.005 0.287 RESID 45 (H): 1.243 0.002 -0.785 1.216 1.773 0.955 RESID 46 (Y): -1.211 -0.143 -1.362 0.377 -0.634 0.204 RESID 47 (Q): -1.119 0.043 0.747 -0.745 -0.325 -0.806 RESID 48 (Q): 0.135 -0.087 -0.398 -0.028 -0.030 0.366 RESID 49 (Y): -0.687 -0.543 -1.538 0.540 0.702 0.320 RESID 50 (M): -2.755 0.362 1.696 -1.870 -2.050 -0.251 RESID 51 (Q): 0.293 0.189 0.427 -0.476 0.115 0.071 RESID 52 (Q): -0.079 0.020 0.127 0.100 -0.220 0.060 RESID 53 (L): 0.332 -0.011 1.284 0.222 0.639 0.310 RESID 54 (Y): -0.791 0.429 -0.084 -1.641 -0.493 -0.087 RESID 55 (Q): -0.490 -0.107 0.633 -0.443 -0.454 0.027 RESID 56 (V): 0.793 0.170 0.459 -0.627 0.384 0.481 RESID 57 (Q): 0.571 -0.197 0.428 0.540 0.071 -0.190 RESID 58 (L): -0.399 -0.005 1.218 0.289 0.406 0.431 RESID 59 (A): 0.219 0.287 0.689 -0.701 -0.058 -0.227 RESID 60 (Q): 0.461 0.277 -0.071 -0.968 -0.132 -0.134 RESID 61 (Q): 0.302 0.241 -0.517 -1.086 0.027 0.128 RESID 62 (Q): 0.200 -0.144 -0.843 -1.058 -0.138 -0.336 RESID 63 (A): 1.028 0.034 0.177 -0.440 0.255 -0.016 RESID 64 (A): 0.009 0.078 0.022 -0.565 -0.528 0.131 RESID 65 (L): -0.142 0.008 0.050 -0.677 0.220 0.045 RESID 66 (Q): 4.943 0.327 0.689 -1.205 2.939 -0.416 RESID 67 (K): 1.738 -0.074 0.592 0.669 0.346 0.213 RESID 68 (Q): 5.233 0.421 0.940 -1.116 2.224 -0.186 DATA CS_STAT_INFO N RMS: 1.688 ppm Count: 65 Average Difference: 0.236 +/- 1.685 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 68 Average Difference: -0.036 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 67 Average Difference: -0.184 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.875 ppm Count: 67 Average Difference: 0.066 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 66 Average Difference: -0.043 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 65 Average Difference: -0.038 +/- 0.383 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.495 -0.048 RESID 2 (Q): C 176.144 176.144 176.976 -0.832 RESID 2 (Q): CA 56.209 56.209 55.402 0.807 RESID 2 (Q): CB 29.459 29.459 29.956 -0.497 RESID 3 (Q): N 122.052 122.052 123.604 -1.552 RESID 3 (Q): HA 4.323 4.323 4.005 0.318 RESID 3 (Q): C 176.988 176.988 177.939 -0.951 RESID 3 (Q): CA 57.403 57.403 58.642 -1.239 RESID 3 (Q): CB 29.239 29.239 28.661 0.578 RESID 3 (Q): H 8.780 8.780 8.937 -0.157 RESID 4 (K): N 121.855 121.855 119.217 2.638 RESID 4 (K): HA 4.004 4.004 3.957 0.047 RESID 4 (K): C 177.638 177.638 178.489 -0.851 RESID 4 (K): CA 60.239 60.239 59.456 0.783 RESID 4 (K): CB 32.699 32.699 31.921 0.778 RESID 4 (K): H 8.528 8.528 8.461 0.067 RESID 5 (Q): N 116.397 116.397 118.045 -1.648 RESID 5 (Q): HA 3.941 3.941 3.920 0.021 RESID 5 (Q): C 178.761 178.761 178.228 0.533 RESID 5 (Q): CA 59.349 59.349 59.180 0.169 RESID 5 (Q): CB 27.950 27.950 28.417 -0.467 RESID 5 (Q): H 8.223 8.223 7.771 0.452 RESID 6 (Q): N 119.262 119.262 118.291 0.971 RESID 6 (Q): HA 4.128 4.128 4.132 -0.004 RESID 6 (Q): C 179.018 179.018 178.245 0.773 RESID 6 (Q): CA 59.089 59.089 58.899 0.190 RESID 6 (Q): CB 28.710 28.710 28.091 0.619 RESID 6 (Q): H 7.848 7.848 7.809 0.039 RESID 7 (I): N 121.296 121.296 121.926 -0.630 RESID 7 (I): HA 3.583 3.583 3.904 -0.321 RESID 7 (I): C 177.833 177.833 178.292 -0.459 RESID 7 (I): CA 65.129 65.129 63.555 1.574 RESID 7 (I): CB 38.206 38.206 37.063 1.143 RESID 7 (I): H 8.095 8.095 7.240 0.855 RESID 8 (M): N 117.603 117.603 119.018 -1.415 RESID 8 (M): HA 3.985 3.985 4.124 -0.139 RESID 8 (M): C 177.355 177.355 179.034 -1.679 RESID 8 (M): CA 59.932 59.932 56.763 3.169 RESID 8 (M): CB 32.721 32.721 30.374 2.347 RESID 8 (M): H 8.672 8.672 8.400 0.272 RESID 9 (A): N 118.774 118.774 121.662 -2.888 RESID 9 (A): HA 4.046 4.046 4.051 -0.005 RESID 9 (A): C 180.546 180.546 179.481 1.065 RESID 9 (A): CA 55.385 55.385 55.065 0.320 RESID 9 (A): CB 17.898 17.898 18.027 -0.129 RESID 9 (A): H 7.795 7.795 8.182 -0.387 RESID 10 (A): N 120.854 120.854 121.574 -0.720 RESID 10 (A): HA 4.205 4.205 4.111 0.094 RESID 10 (A): C 181.200 181.200 179.607 1.593 RESID 10 (A): CA 55.012 55.012 54.796 0.216 RESID 10 (A): CB 19.261 19.261 18.325 0.936 RESID 10 (A): H 7.438 7.438 7.714 -0.276 RESID 11 (L): N 120.775 120.775 118.936 1.839 RESID 11 (L): HA 3.748 3.748 3.788 -0.040 RESID 11 (L): C 179.041 179.041 179.360 -0.319 RESID 11 (L): CA 58.346 58.346 58.009 0.337 RESID 11 (L): CB 39.977 39.977 41.213 -1.236 RESID 11 (L): H 8.757 8.757 8.717 0.040 RESID 12 (N): N 116.313 116.313 117.742 -1.429 RESID 12 (N): HA 4.564 4.564 4.416 0.148 RESID 12 (N): C 178.900 178.900 177.662 1.238 RESID 12 (N): CA 54.065 54.065 56.425 -2.360 RESID 12 (N): CB 36.993 36.993 38.206 -1.213 RESID 12 (N): H 8.850 8.850 8.442 0.408 RESID 13 (S): N 114.747 114.747 115.396 -0.649 RESID 13 (S): HA 4.370 4.370 4.206 0.164 RESID 13 (S): C 176.515 176.515 176.801 -0.286 RESID 13 (S): CA 61.141 61.141 61.460 -0.319 RESID 13 (S): CB 63.044 63.044 63.190 -0.146 RESID 13 (S): H 7.672 7.672 7.814 -0.142 RESID 14 (Q): N 119.954 119.954 118.239 1.715 RESID 14 (Q): HA 4.218 4.218 4.276 -0.058 RESID 14 (Q): C 178.208 178.208 177.188 1.020 RESID 14 (Q): CA 57.749 57.749 57.863 -0.114 RESID 14 (Q): CB 28.700 28.700 29.024 -0.324 RESID 14 (Q): H 7.573 7.573 7.812 -0.239 RESID 15 (T): N 107.493 107.493 108.644 -1.151 RESID 15 (T): HA 3.899 3.899 4.313 -0.414 RESID 15 (T): C 174.683 174.683 175.065 -0.382 RESID 15 (T): CA 61.551 61.551 60.960 0.591 RESID 15 (T): CB 69.226 69.226 69.026 0.200 RESID 15 (T): H 7.741 7.741 7.625 0.116 RESID 16 (A): N 124.034 124.034 126.140 -2.106 RESID 16 (A): HA 4.135 4.135 3.965 0.170 RESID 16 (A): C 179.899 179.899 178.564 1.335 RESID 16 (A): CA 56.207 56.207 55.701 0.506 RESID 16 (A): CB 18.724 18.724 17.966 0.758 RESID 16 (A): H 6.873 6.873 7.579 -0.706 RESID 17 (V): N 117.150 117.150 117.807 -0.657 RESID 17 (V): HA 3.714 3.714 3.734 -0.020 RESID 17 (V): C 178.537 178.537 177.434 1.103 RESID 17 (V): CA 66.508 66.508 65.241 1.267 RESID 17 (V): CB 31.693 31.693 31.741 -0.047 RESID 17 (V): H 8.162 8.162 8.354 -0.192 RESID 18 (Q): N 119.489 119.489 119.541 -0.052 RESID 18 (Q): HA 4.057 4.057 4.055 0.002 RESID 18 (Q): C 180.429 180.429 178.918 1.511 RESID 18 (Q): CA 59.699 59.699 59.456 0.243 RESID 18 (Q): CB 29.186 29.186 28.500 0.686 RESID 18 (Q): H 8.451 8.451 8.010 0.441 RESID 19 (F): N 117.940 117.940 118.861 -0.921 RESID 19 (F): HA 4.830 4.830 4.499 0.331 RESID 19 (F): C 177.858 177.858 178.332 -0.474 RESID 19 (F): CA 57.029 57.029 58.437 -1.408 RESID 19 (F): CB 35.905 35.905 38.180 -2.275 RESID 19 (F): H 8.924 8.924 8.967 -0.043 RESID 20 (Q): N 120.297 120.297 119.635 0.662 RESID 20 (Q): HA 4.106 4.106 4.077 0.029 RESID 20 (Q): C 178.986 178.986 178.728 0.258 RESID 20 (Q): CA 59.563 59.563 59.540 0.023 RESID 20 (Q): CB 27.895 27.895 28.624 -0.729 RESID 20 (Q): H 8.264 8.264 8.311 -0.047 RESID 21 (Q): N 118.595 118.595 119.008 -0.413 RESID 21 (Q): HA 4.082 4.082 4.107 -0.025 RESID 21 (Q): C 178.806 178.806 178.553 0.253 RESID 21 (Q): CA 59.170 59.170 58.586 0.584 RESID 21 (Q): CB 28.196 28.196 28.502 -0.305 RESID 21 (Q): H 8.527 8.527 8.439 0.088 RESID 22 (Y): N 119.594 119.594 121.575 -1.981 RESID 22 (Y): HA 4.247 4.247 4.243 0.004 RESID 22 (Y): C 177.789 177.789 177.176 0.613 RESID 22 (Y): CA 61.712 61.712 60.446 1.266 RESID 22 (Y): CB 38.724 38.724 38.328 0.396 RESID 22 (Y): H 7.843 7.843 8.119 -0.276 RESID 23 (A): N 120.663 120.663 121.272 -0.609 RESID 23 (A): HA 3.857 3.857 3.817 0.040 RESID 23 (A): C 179.319 179.319 178.746 0.573 RESID 23 (A): CA 55.589 55.589 54.892 0.697 RESID 23 (A): CB 18.482 18.482 18.167 0.315 RESID 23 (A): H 8.612 8.612 8.572 0.040 RESID 24 (A): N 119.002 119.002 121.238 -2.236 RESID 24 (A): HA 3.938 3.938 4.109 -0.171 RESID 24 (A): C 178.987 178.987 178.930 0.057 RESID 24 (A): CA 54.317 54.317 54.382 -0.065 RESID 24 (A): CB 17.891 17.891 18.785 -0.894 RESID 24 (A): H 8.168 8.168 8.090 0.078 RESID 25 (Q): N 115.599 115.599 116.417 -0.818 RESID 25 (Q): HA 4.004 4.004 4.025 -0.021 RESID 25 (Q): C 177.818 177.818 177.968 -0.150 RESID 25 (Q): CA 57.454 57.454 57.875 -0.421 RESID 25 (Q): CB 28.455 28.455 28.629 -0.174 RESID 25 (Q): H 7.300 7.300 7.590 -0.290 RESID 26 (Q): N 116.989 116.989 117.224 -0.235 RESID 26 (Q): HA 3.704 3.704 3.882 -0.178 RESID 26 (Q): C 175.979 175.979 175.805 0.174 RESID 26 (Q): CA 56.788 56.788 56.782 0.006 RESID 26 (Q): CB 29.080 29.080 29.764 -0.683 RESID 26 (Q): H 7.401 7.401 7.428 -0.027 RESID 27 (Y): N 114.712 114.712 117.943 -3.231 RESID 27 (Y): HA 5.078 5.078 4.881 0.197 RESID 27 (Y): C 172.931 172.931 173.651 -0.720 RESID 27 (Y): CA 55.167 55.167 54.745 0.422 RESID 27 (Y): CB 39.660 39.660 38.502 1.158 RESID 27 (Y): H 7.675 7.675 8.102 -0.427 RESID 28 (P): HA 4.362 4.362 4.360 0.002 RESID 28 (P): C 179.333 179.333 177.882 1.451 RESID 28 (P): CA 64.394 64.394 64.145 0.249 RESID 28 (P): CB 31.254 31.254 32.252 -0.998 RESID 29 (G): N 110.091 110.091 113.388 -3.297 RESID 29 (G): C 173.218 173.218 174.736 -1.518 RESID 29 (G): CA 45.912 45.912 45.300 0.612 RESID 29 (G): H 8.826 8.826 8.760 0.066 RESID 30 (N): N 118.603 118.603 122.096 -3.493 RESID 30 (N): HA 4.999 4.999 4.988 0.011 RESID 30 (N): C 173.977 173.977 175.019 -1.042 RESID 30 (N): CA 51.185 51.185 51.380 -0.195 RESID 30 (N): CB 38.426 38.426 37.607 0.819 RESID 30 (N): H 7.293 7.293 7.753 -0.460 RESID 31 (Y): N 125.240 125.240 126.499 -1.259 RESID 31 (Y): HA 3.898 3.898 4.058 -0.160 RESID 31 (Y): C 177.343 177.343 176.971 0.372 RESID 31 (Y): CA 61.811 61.811 62.715 -0.904 RESID 31 (Y): CB 38.357 38.357 38.748 -0.391 RESID 31 (Y): H 8.509 8.509 7.872 0.637 RESID 32 (E): N 118.993 118.993 117.746 1.247 RESID 32 (E): HA 3.900 3.900 3.772 0.128 RESID 32 (E): C 179.549 179.549 178.735 0.814 RESID 32 (E): CA 60.112 60.112 59.931 0.181 RESID 32 (E): CB 29.168 29.168 28.862 0.306 RESID 32 (E): H 8.714 8.714 8.737 -0.023 RESID 33 (Q): N 117.037 117.037 117.942 -0.905 RESID 33 (Q): HA 3.733 3.733 3.824 -0.091 RESID 33 (Q): C 179.119 179.119 178.498 0.621 RESID 33 (Q): CA 57.702 57.702 58.356 -0.654 RESID 33 (Q): CB 27.626 27.626 27.668 -0.042 RESID 33 (Q): H 7.536 7.536 8.321 -0.785 RESID 34 (Q): N 117.723 117.723 119.694 -1.971 RESID 34 (Q): HA 3.811 3.811 3.979 -0.168 RESID 34 (Q): C 177.634 177.634 178.477 -0.843 RESID 34 (Q): CA 60.165 60.165 59.367 0.798 RESID 34 (Q): CB 27.501 27.501 28.514 -1.013 RESID 34 (Q): H 7.968 7.968 8.294 -0.326 RESID 35 (Q): N 115.293 115.293 118.857 -3.564 RESID 35 (Q): HA 3.791 3.791 3.956 -0.165 RESID 35 (Q): C 178.757 178.757 178.614 0.143 RESID 35 (Q): CA 58.610 58.610 58.428 0.182 RESID 35 (Q): CB 28.205 28.205 28.165 0.040 RESID 35 (Q): H 7.870 7.870 7.816 0.054 RESID 36 (I): N 120.769 120.769 120.288 0.481 RESID 36 (I): HA 3.564 3.564 3.658 -0.094 RESID 36 (I): C 178.273 178.273 178.190 0.083 RESID 36 (I): CA 65.236 65.236 65.103 0.133 RESID 36 (I): CB 38.373 38.373 37.633 0.740 RESID 36 (I): H 7.503 7.503 8.051 -0.548 RESID 37 (L): N 121.056 121.056 121.646 -0.590 RESID 37 (L): HA 4.309 4.309 4.061 0.248 RESID 37 (L): C 178.348 178.348 178.144 0.204 RESID 37 (L): CA 57.734 57.734 57.879 -0.145 RESID 37 (L): CB 41.516 41.516 41.786 -0.270 RESID 37 (L): H 7.678 7.678 7.820 -0.142 RESID 38 (I): N 119.334 119.334 119.438 -0.104 RESID 38 (I): HA 3.341 3.341 3.562 -0.221 RESID 38 (I): C 177.371 177.371 177.741 -0.370 RESID 38 (I): CA 67.085 67.085 65.710 1.375 RESID 38 (I): CB 38.349 38.349 37.689 0.660 RESID 38 (I): H 8.702 8.702 8.361 0.341 RESID 39 (R): N 117.798 117.798 119.510 -1.712 RESID 39 (R): HA 4.215 4.215 3.963 0.252 RESID 39 (R): C 179.555 179.555 178.435 1.120 RESID 39 (R): CA 59.459 59.459 59.724 -0.265 RESID 39 (R): CB 29.752 29.752 29.614 0.138 RESID 39 (R): H 7.739 7.739 8.446 -0.707 RESID 40 (Q): N 119.432 119.432 119.607 -0.175 RESID 40 (Q): HA 4.137 4.137 4.091 0.046 RESID 40 (Q): C 179.522 179.522 178.604 0.918 RESID 40 (Q): CA 59.260 59.260 58.852 0.408 RESID 40 (Q): CB 28.358 28.358 28.712 -0.354 RESID 40 (Q): H 7.811 7.811 7.542 0.269 RESID 41 (L): N 121.592 121.592 120.457 1.135 RESID 41 (L): HA 3.687 3.687 3.762 -0.075 RESID 41 (L): C 178.974 178.974 179.326 -0.352 RESID 41 (L): CA 57.963 57.963 57.755 0.208 RESID 41 (L): CB 39.852 39.852 40.952 -1.100 RESID 41 (L): H 8.648 8.648 8.299 0.349 RESID 42 (Q): N 119.054 119.054 118.197 0.857 RESID 42 (Q): HA 4.544 4.544 4.487 0.057 RESID 42 (Q): C 180.176 180.176 179.010 1.166 RESID 42 (Q): CA 59.234 59.234 58.646 0.588 RESID 42 (Q): CB 27.920 27.920 28.196 -0.276 RESID 42 (Q): H 8.641 8.641 8.718 -0.077 RESID 43 (E): N 121.517 121.517 122.047 -0.530 RESID 43 (E): HA 4.236 4.236 4.092 0.144 RESID 43 (E): C 179.721 179.721 179.060 0.661 RESID 43 (E): CA 59.667 59.667 59.736 -0.069 RESID 43 (E): CB 29.258 29.258 29.436 -0.178 RESID 43 (E): H 8.111 8.111 7.890 0.221 RESID 44 (Q): N 119.240 119.240 118.204 1.036 RESID 44 (Q): HA 4.116 4.116 4.038 0.078 RESID 44 (Q): C 179.012 179.012 178.422 0.590 RESID 44 (Q): CA 59.149 59.149 59.136 0.013 RESID 44 (Q): CB 28.854 28.854 28.769 0.085 RESID 44 (Q): H 8.372 8.372 8.196 0.176 RESID 45 (H): N 121.705 121.705 120.890 0.815 RESID 45 (H): HA 4.280 4.280 4.291 -0.011 RESID 45 (H): C 176.395 176.395 177.182 -0.787 RESID 45 (H): CA 60.359 60.359 59.210 1.149 RESID 45 (H): CB 32.325 32.325 30.604 1.721 RESID 45 (H): H 9.472 9.472 8.570 0.902 RESID 46 (Y): N 119.039 119.039 120.772 -1.733 RESID 46 (Y): HA 3.849 3.849 4.003 -0.154 RESID 46 (Y): C 176.664 176.664 178.089 -1.425 RESID 46 (Y): CA 62.251 62.251 61.898 0.353 RESID 46 (Y): CB 37.672 37.672 38.390 -0.718 RESID 46 (Y): H 8.253 8.253 8.682 -0.429 RESID 47 (Q): N 116.407 116.407 117.186 -0.779 RESID 47 (Q): HA 3.784 3.784 3.826 -0.042 RESID 47 (Q): C 179.048 179.048 178.653 0.395 RESID 47 (Q): CA 58.949 58.949 59.154 -0.205 RESID 47 (Q): CB 28.181 28.181 28.108 0.073 RESID 47 (Q): H 7.814 7.814 8.466 -0.651 RESID 48 (Q): N 119.803 119.803 120.097 -0.294 RESID 48 (Q): HA 3.977 3.977 4.081 -0.104 RESID 48 (Q): C 177.741 177.741 178.201 -0.460 RESID 48 (Q): CA 58.314 58.314 58.464 -0.150 RESID 48 (Q): CB 28.328 28.328 28.424 -0.096 RESID 48 (Q): H 8.645 8.645 8.347 0.298 RESID 49 (Y): N 121.342 121.342 121.626 -0.284 RESID 49 (Y): HA 3.640 3.640 4.144 -0.504 RESID 49 (Y): C 176.021 176.021 177.603 -1.582 RESID 49 (Y): CA 62.109 62.109 60.977 1.132 RESID 49 (Y): CB 38.907 38.907 38.108 0.799 RESID 49 (Y): H 9.105 9.105 8.723 0.382 RESID 50 (M): N 115.522 115.522 118.079 -2.557 RESID 50 (M): HA 4.040 4.040 3.485 0.555 RESID 50 (M): C 179.841 179.841 178.340 1.501 RESID 50 (M): CA 56.623 56.623 58.483 -1.860 RESID 50 (M): CB 30.099 30.099 32.084 -1.985 RESID 50 (M): H 8.060 8.060 8.266 -0.206 RESID 51 (Q): N 118.942 118.942 117.554 1.388 RESID 51 (Q): HA 4.065 4.065 3.924 0.141 RESID 51 (Q): C 178.707 178.707 178.612 0.095 RESID 51 (Q): CA 58.941 58.941 59.071 -0.130 RESID 51 (Q): CB 28.489 28.489 28.259 0.230 RESID 51 (Q): H 7.830 7.830 7.727 0.103 RESID 52 (Q): N 119.210 119.210 120.054 -0.844 RESID 52 (Q): HA 4.057 4.057 4.144 -0.087 RESID 52 (Q): C 178.738 178.738 178.505 0.233 RESID 52 (Q): CA 58.749 58.749 58.217 0.532 RESID 52 (Q): CB 28.403 28.403 28.385 0.018 RESID 52 (Q): H 8.187 8.187 8.226 -0.039 RESID 53 (L): N 121.233 121.233 121.412 -0.179 RESID 53 (L): HA 3.841 3.841 3.943 -0.102 RESID 53 (L): C 179.191 179.191 177.985 1.206 RESID 53 (L): CA 57.745 57.745 57.820 -0.075 RESID 53 (L): CB 41.866 41.866 41.277 0.589 RESID 53 (L): H 8.441 8.441 8.305 0.136 RESID 54 (Y): N 118.505 118.505 119.097 -0.592 RESID 54 (Y): HA 4.318 4.318 3.887 0.431 RESID 54 (Y): C 177.535 177.535 177.674 -0.139 RESID 54 (Y): CA 60.477 60.477 62.181 -1.704 RESID 54 (Y): CB 37.786 37.786 38.298 -0.512 RESID 54 (Y): H 7.819 7.819 7.941 -0.122 RESID 55 (Q): N 117.299 117.299 118.137 -0.838 RESID 55 (Q): HA 3.899 3.899 4.041 -0.142 RESID 55 (Q): C 179.041 179.041 178.498 0.543 RESID 55 (Q): CA 58.709 58.709 59.087 -0.378 RESID 55 (Q): CB 28.215 28.215 28.714 -0.499 RESID 55 (Q): H 7.735 7.735 7.698 0.037 RESID 56 (V): N 120.879 120.879 120.374 0.505 RESID 56 (V): HA 3.792 3.792 3.573 0.219 RESID 56 (V): C 178.262 178.262 177.794 0.468 RESID 56 (V): CA 65.942 65.942 66.478 -0.536 RESID 56 (V): CB 31.879 31.879 31.724 0.154 RESID 56 (V): H 8.014 8.014 7.733 0.281 RESID 57 (Q): N 120.513 120.513 119.775 0.738 RESID 57 (Q): HA 4.060 4.060 3.979 0.081 RESID 57 (Q): C 178.772 178.772 178.203 0.569 RESID 57 (Q): CA 58.616 58.616 58.405 0.211 RESID 57 (Q): CB 27.985 27.985 27.733 0.252 RESID 57 (Q): H 8.103 8.103 8.389 -0.286 RESID 58 (L): N 121.244 121.244 121.463 -0.219 RESID 58 (L): HA 4.005 4.005 3.963 0.042 RESID 58 (L): C 179.134 179.134 178.188 0.946 RESID 58 (L): CA 57.506 57.506 57.261 0.245 RESID 58 (L): CB 41.803 41.803 41.237 0.566 RESID 58 (L): H 8.176 8.176 7.847 0.329 RESID 59 (A): N 121.608 121.608 121.346 0.262 RESID 59 (A): HA 4.165 4.165 3.887 0.278 RESID 59 (A): C 180.497 180.497 179.826 0.671 RESID 59 (A): CA 54.582 54.582 55.293 -0.711 RESID 59 (A): CB 18.053 18.053 18.117 -0.064 RESID 59 (A): H 7.833 7.833 7.989 -0.156 RESID 60 (Q): N 118.335 118.335 117.761 0.574 RESID 60 (Q): HA 4.148 4.148 3.901 0.247 RESID 60 (Q): C 178.334 178.334 178.494 -0.160 RESID 60 (Q): CA 57.977 57.977 58.949 -0.972 RESID 60 (Q): CB 28.435 28.435 28.543 -0.108 RESID 60 (Q): H 8.081 8.081 8.054 0.027 RESID 61 (Q): N 120.206 120.206 119.558 0.648 RESID 61 (Q): HA 4.162 4.162 3.963 0.199 RESID 61 (Q): C 178.002 178.002 178.388 -0.386 RESID 61 (Q): CA 57.905 57.905 59.143 -1.238 RESID 61 (Q): CB 28.579 28.579 28.576 0.003 RESID 61 (Q): H 8.111 8.111 8.044 0.067 RESID 62 (Q): N 118.980 118.980 118.467 0.513 RESID 62 (Q): HA 4.129 4.129 4.048 0.081 RESID 62 (Q): C 177.624 177.624 178.290 -0.666 RESID 62 (Q): CA 57.636 57.636 58.848 -1.212 RESID 62 (Q): CB 28.636 28.636 28.549 0.087 RESID 62 (Q): H 8.203 8.203 8.603 -0.400 RESID 63 (A): N 122.712 122.712 121.625 1.087 RESID 63 (A): HA 4.206 4.206 4.148 0.058 RESID 63 (A): C 178.922 178.922 178.754 0.168 RESID 63 (A): CA 53.896 53.896 54.380 -0.484 RESID 63 (A): CB 18.459 18.459 18.226 0.233 RESID 63 (A): H 8.004 8.004 8.021 -0.017 RESID 64 (A): N 120.813 120.813 121.215 -0.402 RESID 64 (A): HA 4.232 4.232 4.251 -0.019 RESID 64 (A): C 178.732 178.732 179.085 -0.353 RESID 64 (A): CA 53.516 53.516 54.166 -0.650 RESID 64 (A): CB 18.630 18.630 18.973 -0.343 RESID 64 (A): H 7.837 7.837 7.561 0.276 RESID 65 (L): N 119.196 119.196 118.871 0.325 RESID 65 (L): HA 4.257 4.257 4.182 0.075 RESID 65 (L): C 178.038 178.038 177.369 0.669 RESID 65 (L): CA 55.822 55.822 56.569 -0.747 RESID 65 (L): CB 42.264 42.264 42.152 0.112 RESID 65 (L): H 7.765 7.765 8.030 -0.266 RESID 66 (Q): N 119.365 119.365 113.804 5.561 RESID 66 (Q): HA 4.275 4.275 3.923 0.352 RESID 66 (Q): C 176.120 176.120 176.031 0.089 RESID 66 (Q): CA 56.067 56.067 57.013 -0.946 RESID 66 (Q): CB 29.132 29.132 26.678 2.454 RESID 66 (Q): H 7.967 7.967 8.250 -0.283 RESID 67 (K): N 121.521 121.521 118.956 2.565 RESID 67 (K): HA 4.309 4.309 4.345 -0.036 RESID 67 (K): C 176.437 176.437 176.026 0.411 RESID 67 (K): CA 56.389 56.389 55.614 0.775 RESID 67 (K): CB 33.041 33.041 32.097 0.944 RESID 67 (K): H 8.053 8.053 7.972 0.081 RESID 68 (Q): N 121.970 121.970 116.997 4.973 RESID 68 (Q): HA 4.339 4.339 3.945 0.394 RESID 68 (Q): C 175.120 175.120 174.675 0.445 RESID 68 (Q): CA 56.000 56.000 56.527 -0.527 RESID 68 (Q): CB 29.498 29.498 27.361 2.137 RESID 68 (Q): H 8.314 8.314 8.303 0.011 N HA C CA CB H RESID 3 (Q): -1.552 0.318 -0.951 -1.239 0.578 -0.157 RESID 4 (K): 2.638 0.047 -0.851 0.783 0.778 0.067 RESID 5 (Q): -1.648 0.021 0.533 0.169 -0.467 0.452 RESID 6 (Q): 0.971 -0.004 0.773 0.190 0.619 0.039 RESID 7 (I): -0.630 -0.321 -0.459 1.574 1.143 0.855 RESID 8 (M): -1.415 -0.139 -1.679 3.169 2.347 0.272 RESID 9 (A): -2.888 -0.005 1.065 0.320 -0.129 -0.387 RESID 10 (A): -0.720 0.094 1.593 0.216 0.936 -0.276 RESID 11 (L): 1.839 -0.040 -0.319 0.337 -1.236 0.040 RESID 12 (N): -1.429 0.148 1.238 -2.360 -1.213 0.408 RESID 13 (S): -0.649 0.164 -0.286 -0.319 -0.146 -0.142 RESID 14 (Q): 1.715 -0.058 1.020 -0.114 -0.324 -0.239 RESID 15 (T): -1.151 -0.414 -0.382 0.591 0.200 0.116 RESID 16 (A): -2.106 0.170 1.335 0.506 0.758 -0.706 RESID 17 (V): -0.657 -0.020 1.103 1.267 -0.047 -0.192 RESID 18 (Q): -0.052 0.002 1.511 0.243 0.686 0.441 RESID 19 (F): -0.921 0.331 -0.474 -1.408 -2.275 -0.043 RESID 20 (Q): 0.662 0.029 0.258 0.023 -0.729 -0.047 RESID 21 (Q): -0.413 -0.025 0.253 0.584 -0.305 0.088 RESID 22 (Y): -1.981 0.004 0.613 1.266 0.396 -0.276 RESID 23 (A): -0.609 0.040 0.573 0.697 0.315 0.040 RESID 24 (A): -2.236 -0.171 0.057 -0.065 -0.894 0.078 RESID 25 (Q): -0.818 -0.021 -0.150 -0.421 -0.174 -0.290 RESID 26 (Q): -0.235 -0.178 0.174 0.006 -0.683 -0.027 RESID 27 (Y): -3.231 0.197 -0.720 0.422 1.158 -0.427 RESID 28 (P): ----- 0.002 1.451 0.249 -0.998 ----- RESID 29 (G): -3.297 ----- -1.518 0.612 ----- 0.066 RESID 30 (N): -3.493 0.011 -1.042 -0.195 0.819 -0.460 RESID 31 (Y): -1.259 -0.160 0.372 -0.904 -0.391 0.637 RESID 32 (E): 1.247 0.128 0.814 0.181 0.306 -0.023 RESID 33 (Q): -0.905 -0.091 0.621 -0.654 -0.042 -0.785 RESID 34 (Q): -1.971 -0.168 -0.843 0.798 -1.013 -0.326 RESID 35 (Q): -3.564 -0.165 0.143 0.182 0.040 0.054 RESID 36 (I): 0.481 -0.094 0.083 0.133 0.740 -0.548 RESID 37 (L): -0.590 0.248 0.204 -0.145 -0.270 -0.142 RESID 38 (I): -0.104 -0.221 -0.370 1.375 0.660 0.341 RESID 39 (R): -1.712 0.252 1.120 -0.265 0.138 -0.707 RESID 40 (Q): -0.175 0.046 0.918 0.408 -0.354 0.269 RESID 41 (L): 1.135 -0.075 -0.352 0.208 -1.100 0.349 RESID 42 (Q): 0.857 0.057 1.166 0.588 -0.276 -0.077 RESID 43 (E): -0.530 0.144 0.661 -0.069 -0.178 0.221 RESID 44 (Q): 1.036 0.078 0.590 0.013 0.085 0.176 RESID 45 (H): 0.815 -0.011 -0.787 1.149 1.721 0.902 RESID 46 (Y): -1.733 -0.154 -1.425 0.353 -0.718 -0.429 RESID 47 (Q): -0.779 -0.042 0.395 -0.205 0.073 -0.651 RESID 48 (Q): -0.294 -0.104 -0.460 -0.150 -0.096 0.298 RESID 49 (Y): -0.284 -0.504 -1.582 1.132 0.799 0.382 RESID 50 (M): -2.557 0.555 1.501 -1.860 -1.985 -0.206 RESID 51 (Q): 1.388 0.141 0.095 -0.130 0.230 0.103 RESID 52 (Q): -0.844 -0.087 0.233 0.532 0.018 -0.039 RESID 53 (L): -0.179 -0.102 1.206 -0.075 0.589 0.136 RESID 54 (Y): -0.592 0.431 -0.139 -1.704 -0.512 -0.122 RESID 55 (Q): -0.838 -0.142 0.543 -0.378 -0.499 0.037 RESID 56 (V): 0.505 0.219 0.468 -0.536 0.154 0.281 RESID 57 (Q): 0.738 0.081 0.569 0.211 0.252 -0.286 RESID 58 (L): -0.219 0.042 0.946 0.245 0.566 0.329 RESID 59 (A): 0.262 0.278 0.671 -0.711 -0.064 -0.156 RESID 60 (Q): 0.574 0.247 -0.160 -0.972 -0.108 0.027 RESID 61 (Q): 0.648 0.199 -0.386 -1.238 0.003 0.067 RESID 62 (Q): 0.513 0.081 -0.666 -1.212 0.087 -0.400 RESID 63 (A): 1.087 0.058 0.168 -0.484 0.233 -0.017 RESID 64 (A): -0.402 -0.019 -0.353 -0.650 -0.343 0.276 RESID 65 (L): 0.325 0.075 0.669 -0.747 0.112 -0.266 RESID 66 (Q): 5.561 0.352 0.089 -0.946 2.454 -0.283 RESID 67 (K): 2.565 -0.036 0.411 0.775 0.944 0.081 RESID 68 (Q): 4.973 0.394 0.445 -0.527 2.137 0.011 DATA CS_STAT_INFO N RMS: 1.719 ppm Count: 65 Average Difference: 0.294 +/- 1.707 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 68 Average Difference: -0.040 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 67 Average Difference: -0.171 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 67 Average Difference: -0.024 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 0.861 ppm Count: 66 Average Difference: -0.076 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 65 Average Difference: 0.018 +/- 0.345 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.571 -0.124 RESID 2 (Q): C 176.144 176.144 175.934 0.210 RESID 2 (Q): CA 56.209 56.209 55.780 0.429 RESID 2 (Q): CB 29.459 29.459 29.548 -0.089 RESID 3 (Q): N 122.052 122.052 125.924 -3.872 RESID 3 (Q): HA 4.323 4.323 3.992 0.331 RESID 3 (Q): C 176.988 176.988 177.124 -0.136 RESID 3 (Q): CA 57.403 57.403 58.408 -1.005 RESID 3 (Q): CB 29.239 29.239 28.895 0.344 RESID 3 (Q): H 8.780 8.780 8.921 -0.141 RESID 4 (K): N 121.855 121.855 119.691 2.164 RESID 4 (K): HA 4.004 4.004 3.953 0.051 RESID 4 (K): C 177.638 177.638 178.552 -0.914 RESID 4 (K): CA 60.239 60.239 59.199 1.040 RESID 4 (K): CB 32.699 32.699 32.103 0.596 RESID 4 (K): H 8.528 8.528 7.732 0.796 RESID 5 (Q): N 116.397 116.397 117.500 -1.103 RESID 5 (Q): HA 3.941 3.941 3.934 0.007 RESID 5 (Q): C 178.761 178.761 178.373 0.388 RESID 5 (Q): CA 59.349 59.349 58.764 0.585 RESID 5 (Q): CB 27.950 27.950 28.095 -0.145 RESID 5 (Q): H 8.223 8.223 7.831 0.392 RESID 6 (Q): N 119.262 119.262 118.805 0.457 RESID 6 (Q): HA 4.128 4.128 4.108 0.020 RESID 6 (Q): C 179.018 179.018 178.394 0.624 RESID 6 (Q): CA 59.089 59.089 58.522 0.567 RESID 6 (Q): CB 28.710 28.710 28.062 0.648 RESID 6 (Q): H 7.848 7.848 7.693 0.155 RESID 7 (I): N 121.296 121.296 121.540 -0.244 RESID 7 (I): HA 3.583 3.583 3.800 -0.217 RESID 7 (I): C 177.833 177.833 178.057 -0.224 RESID 7 (I): CA 65.129 65.129 63.084 2.045 RESID 7 (I): CB 38.206 38.206 37.064 1.142 RESID 7 (I): H 8.095 8.095 7.285 0.810 RESID 8 (M): N 117.603 117.603 119.041 -1.438 RESID 8 (M): HA 3.985 3.985 3.974 0.011 RESID 8 (M): C 177.355 177.355 178.794 -1.439 RESID 8 (M): CA 59.932 59.932 59.712 0.220 RESID 8 (M): CB 32.721 32.721 32.005 0.716 RESID 8 (M): H 8.672 8.672 8.277 0.395 RESID 9 (A): N 118.774 118.774 121.558 -2.784 RESID 9 (A): HA 4.046 4.046 3.983 0.063 RESID 9 (A): C 180.546 180.546 179.152 1.394 RESID 9 (A): CA 55.385 55.385 55.045 0.340 RESID 9 (A): CB 17.898 17.898 18.034 -0.136 RESID 9 (A): H 7.795 7.795 8.249 -0.454 RESID 10 (A): N 120.854 120.854 121.453 -0.599 RESID 10 (A): HA 4.205 4.205 4.076 0.129 RESID 10 (A): C 181.200 181.200 179.591 1.609 RESID 10 (A): CA 55.012 55.012 54.814 0.198 RESID 10 (A): CB 19.261 19.261 18.266 0.995 RESID 10 (A): H 7.438 7.438 7.677 -0.239 RESID 11 (L): N 120.775 120.775 118.694 2.081 RESID 11 (L): HA 3.748 3.748 3.712 0.036 RESID 11 (L): C 179.041 179.041 179.217 -0.176 RESID 11 (L): CA 58.346 58.346 58.077 0.269 RESID 11 (L): CB 39.977 39.977 41.170 -1.193 RESID 11 (L): H 8.757 8.757 8.574 0.183 RESID 12 (N): N 116.313 116.313 117.503 -1.190 RESID 12 (N): HA 4.564 4.564 4.485 0.079 RESID 12 (N): C 178.900 178.900 176.852 2.048 RESID 12 (N): CA 54.065 54.065 55.930 -1.865 RESID 12 (N): CB 36.993 36.993 38.607 -1.614 RESID 12 (N): H 8.850 8.850 8.569 0.281 RESID 13 (S): N 114.747 114.747 115.617 -0.870 RESID 13 (S): HA 4.370 4.370 4.178 0.192 RESID 13 (S): C 176.515 176.515 176.983 -0.468 RESID 13 (S): CA 61.141 61.141 61.156 -0.015 RESID 13 (S): CB 63.044 63.044 63.305 -0.261 RESID 13 (S): H 7.672 7.672 7.808 -0.136 RESID 14 (Q): N 119.954 119.954 118.408 1.546 RESID 14 (Q): HA 4.218 4.218 4.200 0.018 RESID 14 (Q): C 178.208 178.208 177.101 1.107 RESID 14 (Q): CA 57.749 57.749 57.814 -0.065 RESID 14 (Q): CB 28.700 28.700 28.740 -0.040 RESID 14 (Q): H 7.573 7.573 7.856 -0.283 RESID 15 (T): N 107.493 107.493 106.569 0.924 RESID 15 (T): HA 3.899 3.899 4.447 -0.548 RESID 15 (T): C 174.683 174.683 174.847 -0.164 RESID 15 (T): CA 61.551 61.551 59.952 1.599 RESID 15 (T): CB 69.226 69.226 69.522 -0.296 RESID 15 (T): H 7.741 7.741 7.374 0.367 RESID 16 (A): N 124.034 124.034 126.164 -2.130 RESID 16 (A): HA 4.135 4.135 4.036 0.099 RESID 16 (A): C 179.899 179.899 178.768 1.131 RESID 16 (A): CA 56.207 56.207 55.718 0.489 RESID 16 (A): CB 18.724 18.724 18.264 0.461 RESID 16 (A): H 6.873 6.873 7.337 -0.464 RESID 17 (V): N 117.150 117.150 117.876 -0.726 RESID 17 (V): HA 3.714 3.714 3.730 -0.016 RESID 17 (V): C 178.537 178.537 177.333 1.204 RESID 17 (V): CA 66.508 66.508 65.193 1.315 RESID 17 (V): CB 31.693 31.693 31.769 -0.076 RESID 17 (V): H 8.162 8.162 8.438 -0.276 RESID 18 (Q): N 119.489 119.489 119.316 0.173 RESID 18 (Q): HA 4.057 4.057 4.221 -0.164 RESID 18 (Q): C 180.429 180.429 178.739 1.690 RESID 18 (Q): CA 59.699 59.699 59.034 0.665 RESID 18 (Q): CB 29.186 29.186 28.589 0.597 RESID 18 (Q): H 8.451 8.451 7.953 0.498 RESID 19 (F): N 117.940 117.940 118.885 -0.945 RESID 19 (F): HA 4.830 4.830 4.437 0.393 RESID 19 (F): C 177.858 177.858 178.325 -0.467 RESID 19 (F): CA 57.029 57.029 58.773 -1.744 RESID 19 (F): CB 35.905 35.905 38.130 -2.225 RESID 19 (F): H 8.924 8.924 8.757 0.167 RESID 20 (Q): N 120.297 120.297 119.488 0.809 RESID 20 (Q): HA 4.106 4.106 3.969 0.137 RESID 20 (Q): C 178.986 178.986 178.653 0.333 RESID 20 (Q): CA 59.563 59.563 59.761 -0.198 RESID 20 (Q): CB 27.895 27.895 28.531 -0.636 RESID 20 (Q): H 8.264 8.264 8.097 0.167 RESID 21 (Q): N 118.595 118.595 119.399 -0.804 RESID 21 (Q): HA 4.082 4.082 4.067 0.015 RESID 21 (Q): C 178.806 178.806 178.569 0.237 RESID 21 (Q): CA 59.170 59.170 59.002 0.168 RESID 21 (Q): CB 28.196 28.196 28.868 -0.672 RESID 21 (Q): H 8.527 8.527 8.460 0.067 RESID 22 (Y): N 119.594 119.594 121.319 -1.725 RESID 22 (Y): HA 4.247 4.247 4.114 0.133 RESID 22 (Y): C 177.789 177.789 176.959 0.830 RESID 22 (Y): CA 61.712 61.712 60.802 0.910 RESID 22 (Y): CB 38.724 38.724 38.377 0.347 RESID 22 (Y): H 7.843 7.843 8.296 -0.453 RESID 23 (A): N 120.663 120.663 121.368 -0.705 RESID 23 (A): HA 3.857 3.857 3.732 0.125 RESID 23 (A): C 179.319 179.319 178.699 0.620 RESID 23 (A): CA 55.589 55.589 54.962 0.627 RESID 23 (A): CB 18.482 18.482 18.161 0.321 RESID 23 (A): H 8.612 8.612 8.580 0.032 RESID 24 (A): N 119.002 119.002 120.817 -1.815 RESID 24 (A): HA 3.938 3.938 4.085 -0.147 RESID 24 (A): C 178.987 178.987 178.802 0.185 RESID 24 (A): CA 54.317 54.317 54.352 -0.035 RESID 24 (A): CB 17.891 17.891 18.795 -0.904 RESID 24 (A): H 8.168 8.168 8.046 0.122 RESID 25 (Q): N 115.599 115.599 116.164 -0.565 RESID 25 (Q): HA 4.004 4.004 4.047 -0.043 RESID 25 (Q): C 177.818 177.818 177.859 -0.041 RESID 25 (Q): CA 57.454 57.454 57.717 -0.263 RESID 25 (Q): CB 28.455 28.455 28.739 -0.284 RESID 25 (Q): H 7.300 7.300 7.663 -0.363 RESID 26 (Q): N 116.989 116.989 117.766 -0.777 RESID 26 (Q): HA 3.704 3.704 3.843 -0.139 RESID 26 (Q): C 175.979 175.979 175.893 0.086 RESID 26 (Q): CA 56.788 56.788 57.004 -0.216 RESID 26 (Q): CB 29.080 29.080 29.614 -0.534 RESID 26 (Q): H 7.401 7.401 7.401 0.000 RESID 27 (Y): N 114.712 114.712 117.574 -2.862 RESID 27 (Y): HA 5.078 5.078 4.904 0.174 RESID 27 (Y): C 172.931 172.931 173.731 -0.800 RESID 27 (Y): CA 55.167 55.167 54.455 0.712 RESID 27 (Y): CB 39.660 39.660 38.096 1.564 RESID 27 (Y): H 7.675 7.675 8.004 -0.329 RESID 28 (P): HA 4.362 4.362 4.328 0.034 RESID 28 (P): C 179.333 179.333 177.974 1.359 RESID 28 (P): CA 64.394 64.394 64.111 0.283 RESID 28 (P): CB 31.254 31.254 32.370 -1.117 RESID 29 (G): N 110.091 110.091 112.135 -2.044 RESID 29 (G): C 173.218 173.218 174.719 -1.501 RESID 29 (G): CA 45.912 45.912 45.214 0.698 RESID 29 (G): H 8.826 8.826 8.704 0.122 RESID 30 (N): N 118.603 118.603 121.857 -3.254 RESID 30 (N): HA 4.999 4.999 4.901 0.098 RESID 30 (N): C 173.977 173.977 175.363 -1.386 RESID 30 (N): CA 51.185 51.185 51.135 0.050 RESID 30 (N): CB 38.426 38.426 37.938 0.488 RESID 30 (N): H 7.293 7.293 7.707 -0.414 RESID 31 (Y): N 125.240 125.240 128.073 -2.833 RESID 31 (Y): HA 3.898 3.898 4.116 -0.218 RESID 31 (Y): C 177.343 177.343 176.880 0.463 RESID 31 (Y): CA 61.811 61.811 61.900 -0.089 RESID 31 (Y): CB 38.357 38.357 38.617 -0.260 RESID 31 (Y): H 8.509 8.509 8.265 0.244 RESID 32 (E): N 118.993 118.993 118.556 0.437 RESID 32 (E): HA 3.900 3.900 3.789 0.111 RESID 32 (E): C 179.549 179.549 178.859 0.690 RESID 32 (E): CA 60.112 60.112 59.630 0.481 RESID 32 (E): CB 29.168 29.168 29.266 -0.098 RESID 32 (E): H 8.714 8.714 8.268 0.446 RESID 33 (Q): N 117.037 117.037 118.657 -1.620 RESID 33 (Q): HA 3.733 3.733 3.867 -0.134 RESID 33 (Q): C 179.119 179.119 178.596 0.523 RESID 33 (Q): CA 57.702 57.702 58.251 -0.549 RESID 33 (Q): CB 27.626 27.626 28.109 -0.483 RESID 33 (Q): H 7.536 7.536 8.181 -0.645 RESID 34 (Q): N 117.723 117.723 119.629 -1.906 RESID 34 (Q): HA 3.811 3.811 4.007 -0.196 RESID 34 (Q): C 177.634 177.634 178.566 -0.932 RESID 34 (Q): CA 60.165 60.165 59.442 0.723 RESID 34 (Q): CB 27.501 27.501 28.517 -1.016 RESID 34 (Q): H 7.968 7.968 8.298 -0.330 RESID 35 (Q): N 115.293 115.293 118.661 -3.368 RESID 35 (Q): HA 3.791 3.791 3.959 -0.168 RESID 35 (Q): C 178.757 178.757 178.610 0.147 RESID 35 (Q): CA 58.610 58.610 58.429 0.180 RESID 35 (Q): CB 28.205 28.205 28.211 -0.006 RESID 35 (Q): H 7.870 7.870 7.864 0.006 RESID 36 (I): N 120.769 120.769 120.611 0.158 RESID 36 (I): HA 3.564 3.564 3.634 -0.070 RESID 36 (I): C 178.273 178.273 178.155 0.118 RESID 36 (I): CA 65.236 65.236 65.245 -0.008 RESID 36 (I): CB 38.373 38.373 37.677 0.696 RESID 36 (I): H 7.503 7.503 7.996 -0.493 RESID 37 (L): N 121.056 121.056 121.379 -0.323 RESID 37 (L): HA 4.309 4.309 4.020 0.289 RESID 37 (L): C 178.348 178.348 178.231 0.117 RESID 37 (L): CA 57.734 57.734 57.974 -0.240 RESID 37 (L): CB 41.516 41.516 41.706 -0.190 RESID 37 (L): H 7.678 7.678 8.140 -0.462 RESID 38 (I): N 119.334 119.334 119.707 -0.373 RESID 38 (I): HA 3.341 3.341 3.448 -0.107 RESID 38 (I): C 177.371 177.371 177.979 -0.608 RESID 38 (I): CA 67.085 67.085 65.703 1.382 RESID 38 (I): CB 38.349 38.349 37.562 0.787 RESID 38 (I): H 8.702 8.702 8.165 0.537 RESID 39 (R): N 117.798 117.798 119.928 -2.130 RESID 39 (R): HA 4.215 4.215 4.299 -0.084 RESID 39 (R): C 179.555 179.555 179.284 0.271 RESID 39 (R): CA 59.459 59.459 59.468 -0.009 RESID 39 (R): CB 29.752 29.752 29.968 -0.216 RESID 39 (R): H 7.739 7.739 8.348 -0.609 RESID 40 (Q): N 119.432 119.432 118.559 0.873 RESID 40 (Q): HA 4.137 4.137 4.098 0.039 RESID 40 (Q): C 179.522 179.522 178.411 1.111 RESID 40 (Q): CA 59.260 59.260 58.490 0.770 RESID 40 (Q): CB 28.358 28.358 28.398 -0.040 RESID 40 (Q): H 7.811 7.811 7.837 -0.026 RESID 41 (L): N 121.592 121.592 120.748 0.844 RESID 41 (L): HA 3.687 3.687 3.804 -0.117 RESID 41 (L): C 178.974 178.974 179.033 -0.059 RESID 41 (L): CA 57.963 57.963 57.416 0.547 RESID 41 (L): CB 39.852 39.852 40.785 -0.933 RESID 41 (L): H 8.648 8.648 8.155 0.493 RESID 42 (Q): N 119.054 119.054 118.770 0.284 RESID 42 (Q): HA 4.544 4.544 4.272 0.272 RESID 42 (Q): C 180.176 180.176 178.837 1.339 RESID 42 (Q): CA 59.234 59.234 59.618 -0.384 RESID 42 (Q): CB 27.920 27.920 28.693 -0.773 RESID 42 (Q): H 8.641 8.641 8.594 0.047 RESID 43 (E): N 121.517 121.517 120.725 0.792 RESID 43 (E): HA 4.236 4.236 4.097 0.139 RESID 43 (E): C 179.721 179.721 178.961 0.760 RESID 43 (E): CA 59.667 59.667 59.468 0.199 RESID 43 (E): CB 29.258 29.258 29.509 -0.251 RESID 43 (E): H 8.111 8.111 7.836 0.275 RESID 44 (Q): N 119.240 119.240 118.832 0.408 RESID 44 (Q): HA 4.116 4.116 3.969 0.147 RESID 44 (Q): C 179.012 179.012 178.101 0.911 RESID 44 (Q): CA 59.149 59.149 59.320 -0.171 RESID 44 (Q): CB 28.854 28.854 28.883 -0.029 RESID 44 (Q): H 8.372 8.372 8.032 0.340 RESID 45 (H): N 121.705 121.705 120.576 1.129 RESID 45 (H): HA 4.280 4.280 4.264 0.016 RESID 45 (H): C 176.395 176.395 177.194 -0.799 RESID 45 (H): CA 60.359 60.359 59.094 1.265 RESID 45 (H): CB 32.325 32.325 30.559 1.766 RESID 45 (H): H 9.472 9.472 8.489 0.983 RESID 46 (Y): N 119.039 119.039 120.192 -1.153 RESID 46 (Y): HA 3.849 3.849 3.978 -0.129 RESID 46 (Y): C 176.664 176.664 178.066 -1.402 RESID 46 (Y): CA 62.251 62.251 61.972 0.279 RESID 46 (Y): CB 37.672 37.672 38.319 -0.647 RESID 46 (Y): H 8.253 8.253 8.226 0.027 RESID 47 (Q): N 116.407 116.407 117.742 -1.335 RESID 47 (Q): HA 3.784 3.784 3.745 0.039 RESID 47 (Q): C 179.048 179.048 178.273 0.775 RESID 47 (Q): CA 58.949 58.949 59.147 -0.198 RESID 47 (Q): CB 28.181 28.181 28.525 -0.344 RESID 47 (Q): H 7.814 7.814 8.181 -0.367 RESID 48 (Q): N 119.803 119.803 119.949 -0.146 RESID 48 (Q): HA 3.977 3.977 4.067 -0.090 RESID 48 (Q): C 177.741 177.741 178.208 -0.467 RESID 48 (Q): CA 58.314 58.314 58.387 -0.073 RESID 48 (Q): CB 28.328 28.328 28.303 0.025 RESID 48 (Q): H 8.645 8.645 8.312 0.333 RESID 49 (Y): N 121.342 121.342 121.744 -0.402 RESID 49 (Y): HA 3.640 3.640 4.190 -0.550 RESID 49 (Y): C 176.021 176.021 177.320 -1.299 RESID 49 (Y): CA 62.109 62.109 61.714 0.395 RESID 49 (Y): CB 38.907 38.907 38.213 0.694 RESID 49 (Y): H 9.105 9.105 8.821 0.284 RESID 50 (M): N 115.522 115.522 118.573 -3.051 RESID 50 (M): HA 4.040 4.040 3.768 0.272 RESID 50 (M): C 179.841 179.841 178.380 1.461 RESID 50 (M): CA 56.623 56.623 56.841 -0.218 RESID 50 (M): CB 30.099 30.099 31.663 -1.564 RESID 50 (M): H 8.060 8.060 8.268 -0.208 RESID 51 (Q): N 118.942 118.942 118.292 0.650 RESID 51 (Q): HA 4.065 4.065 3.938 0.127 RESID 51 (Q): C 178.707 178.707 178.510 0.197 RESID 51 (Q): CA 58.941 58.941 59.139 -0.198 RESID 51 (Q): CB 28.489 28.489 28.504 -0.015 RESID 51 (Q): H 7.830 7.830 8.256 -0.426 RESID 52 (Q): N 119.210 119.210 120.184 -0.974 RESID 52 (Q): HA 4.057 4.057 4.044 0.013 RESID 52 (Q): C 178.738 178.738 178.485 0.253 RESID 52 (Q): CA 58.749 58.749 58.721 0.028 RESID 52 (Q): CB 28.403 28.403 28.900 -0.497 RESID 52 (Q): H 8.187 8.187 8.266 -0.079 RESID 53 (L): N 121.233 121.233 121.073 0.160 RESID 53 (L): HA 3.841 3.841 3.814 0.027 RESID 53 (L): C 179.191 179.191 177.985 1.206 RESID 53 (L): CA 57.745 57.745 57.610 0.135 RESID 53 (L): CB 41.866 41.866 41.216 0.650 RESID 53 (L): H 8.441 8.441 8.158 0.283 RESID 54 (Y): N 118.505 118.505 119.425 -0.920 RESID 54 (Y): HA 4.318 4.318 3.906 0.412 RESID 54 (Y): C 177.535 177.535 177.355 0.180 RESID 54 (Y): CA 60.477 60.477 61.725 -1.248 RESID 54 (Y): CB 37.786 37.786 38.044 -0.258 RESID 54 (Y): H 7.819 7.819 8.320 -0.501 RESID 55 (Q): N 117.299 117.299 117.708 -0.409 RESID 55 (Q): HA 3.899 3.899 3.506 0.393 RESID 55 (Q): C 179.041 179.041 178.274 0.767 RESID 55 (Q): CA 58.709 58.709 58.697 0.013 RESID 55 (Q): CB 28.215 28.215 28.551 -0.336 RESID 55 (Q): H 7.735 7.735 7.583 0.152 RESID 56 (V): N 120.879 120.879 120.198 0.681 RESID 56 (V): HA 3.792 3.792 3.551 0.241 RESID 56 (V): C 178.262 178.262 177.836 0.426 RESID 56 (V): CA 65.942 65.942 66.612 -0.670 RESID 56 (V): CB 31.879 31.879 31.491 0.388 RESID 56 (V): H 8.014 8.014 7.615 0.399 RESID 57 (Q): N 120.513 120.513 119.375 1.138 RESID 57 (Q): HA 4.060 4.060 4.038 0.022 RESID 57 (Q): C 178.772 178.772 178.431 0.341 RESID 57 (Q): CA 58.616 58.616 58.285 0.331 RESID 57 (Q): CB 27.985 27.985 27.875 0.111 RESID 57 (Q): H 8.103 8.103 8.237 -0.134 RESID 58 (L): N 121.244 121.244 121.427 -0.183 RESID 58 (L): HA 4.005 4.005 3.968 0.037 RESID 58 (L): C 179.134 179.134 178.283 0.851 RESID 58 (L): CA 57.506 57.506 57.171 0.335 RESID 58 (L): CB 41.803 41.803 40.757 1.046 RESID 58 (L): H 8.176 8.176 8.142 0.034 RESID 59 (A): N 121.608 121.608 121.338 0.270 RESID 59 (A): HA 4.165 4.165 3.914 0.251 RESID 59 (A): C 180.497 180.497 179.917 0.580 RESID 59 (A): CA 54.582 54.582 54.892 -0.309 RESID 59 (A): CB 18.053 18.053 18.311 -0.258 RESID 59 (A): H 7.833 7.833 8.091 -0.258 RESID 60 (Q): N 118.335 118.335 117.041 1.294 RESID 60 (Q): HA 4.148 4.148 4.009 0.139 RESID 60 (Q): C 178.334 178.334 178.461 -0.127 RESID 60 (Q): CA 57.977 57.977 58.212 -0.235 RESID 60 (Q): CB 28.435 28.435 28.186 0.249 RESID 60 (Q): H 8.081 8.081 7.756 0.325 RESID 61 (Q): N 120.206 120.206 120.583 -0.377 RESID 61 (Q): HA 4.162 4.162 3.933 0.229 RESID 61 (Q): C 178.002 178.002 178.370 -0.368 RESID 61 (Q): CA 57.905 57.905 59.023 -1.119 RESID 61 (Q): CB 28.579 28.579 28.561 0.018 RESID 61 (Q): H 8.111 8.111 8.215 -0.104 RESID 62 (Q): N 118.980 118.980 118.536 0.444 RESID 62 (Q): HA 4.129 4.129 4.024 0.105 RESID 62 (Q): C 177.624 177.624 178.371 -0.747 RESID 62 (Q): CA 57.636 57.636 58.613 -0.977 RESID 62 (Q): CB 28.636 28.636 28.519 0.117 RESID 62 (Q): H 8.203 8.203 8.527 -0.324 RESID 63 (A): N 122.712 122.712 121.913 0.799 RESID 63 (A): HA 4.206 4.206 4.152 0.054 RESID 63 (A): C 178.922 178.922 178.818 0.104 RESID 63 (A): CA 53.896 53.896 54.388 -0.492 RESID 63 (A): CB 18.459 18.459 18.233 0.226 RESID 63 (A): H 8.004 8.004 7.579 0.425 RESID 64 (A): N 120.813 120.813 120.491 0.322 RESID 64 (A): HA 4.232 4.232 4.143 0.089 RESID 64 (A): C 178.732 178.732 178.765 -0.033 RESID 64 (A): CA 53.516 53.516 54.194 -0.678 RESID 64 (A): CB 18.630 18.630 19.226 -0.596 RESID 64 (A): H 7.837 7.837 7.733 0.104 RESID 65 (L): N 119.196 119.196 118.704 0.492 RESID 65 (L): HA 4.257 4.257 4.311 -0.054 RESID 65 (L): C 178.038 178.038 177.781 0.257 RESID 65 (L): CA 55.822 55.822 56.037 -0.215 RESID 65 (L): CB 42.264 42.264 42.378 -0.114 RESID 65 (L): H 7.765 7.765 8.068 -0.303 RESID 66 (Q): N 119.365 119.365 115.442 3.923 RESID 66 (Q): HA 4.275 4.275 3.901 0.374 RESID 66 (Q): C 176.120 176.120 175.424 0.696 RESID 66 (Q): CA 56.067 56.067 56.964 -0.897 RESID 66 (Q): CB 29.132 29.132 26.576 2.555 RESID 66 (Q): H 7.967 7.967 8.271 -0.304 RESID 67 (K): N 121.521 121.521 117.386 4.135 RESID 67 (K): HA 4.309 4.309 4.386 -0.077 RESID 67 (K): C 176.437 176.437 174.875 1.562 RESID 67 (K): CA 56.389 56.389 56.085 0.304 RESID 67 (K): CB 33.041 33.041 33.228 -0.187 RESID 67 (K): H 8.053 8.053 8.203 -0.150 RESID 68 (Q): N 121.970 121.970 117.494 4.476 RESID 68 (Q): HA 4.339 4.339 4.522 -0.183 RESID 68 (Q): C 175.120 175.120 175.796 -0.676 RESID 68 (Q): CA 56.000 56.000 55.028 0.973 RESID 68 (Q): CB 29.498 29.498 29.060 0.438 RESID 68 (Q): H 8.314 8.314 8.015 0.299 N HA C CA CB H RESID 3 (Q): -3.872 0.331 -0.136 -1.005 0.344 -0.141 RESID 4 (K): 2.164 0.051 -0.914 1.040 0.596 0.796 RESID 5 (Q): -1.103 0.007 0.388 0.585 -0.145 0.392 RESID 6 (Q): 0.457 0.020 0.624 0.567 0.648 0.155 RESID 7 (I): -0.244 -0.217 -0.224 2.045 1.142 0.810 RESID 8 (M): -1.438 0.011 -1.439 0.220 0.716 0.395 RESID 9 (A): -2.784 0.063 1.394 0.340 -0.136 -0.454 RESID 10 (A): -0.599 0.129 1.609 0.198 0.995 -0.239 RESID 11 (L): 2.081 0.036 -0.176 0.269 -1.193 0.183 RESID 12 (N): -1.190 0.079 2.048 -1.865 -1.614 0.281 RESID 13 (S): -0.870 0.192 -0.468 -0.015 -0.261 -0.136 RESID 14 (Q): 1.546 0.018 1.107 -0.065 -0.040 -0.283 RESID 15 (T): 0.924 -0.548 -0.164 1.599 -0.296 0.367 RESID 16 (A): -2.130 0.099 1.131 0.489 0.461 -0.464 RESID 17 (V): -0.726 -0.016 1.204 1.315 -0.076 -0.276 RESID 18 (Q): 0.173 -0.164 1.690 0.665 0.597 0.498 RESID 19 (F): -0.945 0.393 -0.467 -1.744 -2.225 0.167 RESID 20 (Q): 0.809 0.137 0.333 -0.198 -0.636 0.167 RESID 21 (Q): -0.804 0.015 0.237 0.168 -0.672 0.067 RESID 22 (Y): -1.725 0.133 0.830 0.910 0.347 -0.453 RESID 23 (A): -0.705 0.125 0.620 0.627 0.321 0.032 RESID 24 (A): -1.815 -0.147 0.185 -0.035 -0.904 0.122 RESID 25 (Q): -0.565 -0.043 -0.041 -0.263 -0.284 -0.363 RESID 26 (Q): -0.777 -0.139 0.086 -0.216 -0.534 0.000 RESID 27 (Y): -2.862 0.174 -0.800 0.712 1.564 -0.329 RESID 28 (P): ----- 0.034 1.359 0.283 -1.117 ----- RESID 29 (G): -2.044 ----- -1.501 0.698 ----- 0.122 RESID 30 (N): -3.254 0.098 -1.386 0.050 0.488 -0.414 RESID 31 (Y): -2.833 -0.218 0.463 -0.089 -0.260 0.244 RESID 32 (E): 0.437 0.111 0.690 0.481 -0.098 0.446 RESID 33 (Q): -1.620 -0.134 0.523 -0.549 -0.483 -0.645 RESID 34 (Q): -1.906 -0.196 -0.932 0.723 -1.016 -0.330 RESID 35 (Q): -3.368 -0.168 0.147 0.180 -0.006 0.006 RESID 36 (I): 0.158 -0.070 0.118 -0.008 0.696 -0.493 RESID 37 (L): -0.323 0.289 0.117 -0.240 -0.190 -0.462 RESID 38 (I): -0.373 -0.107 -0.608 1.382 0.787 0.537 RESID 39 (R): -2.130 -0.084 0.271 -0.009 -0.216 -0.609 RESID 40 (Q): 0.873 0.039 1.111 0.770 -0.040 -0.026 RESID 41 (L): 0.844 -0.117 -0.059 0.547 -0.933 0.493 RESID 42 (Q): 0.284 0.272 1.339 -0.384 -0.773 0.047 RESID 43 (E): 0.792 0.139 0.760 0.199 -0.251 0.275 RESID 44 (Q): 0.408 0.147 0.911 -0.171 -0.029 0.340 RESID 45 (H): 1.129 0.016 -0.799 1.265 1.766 0.983 RESID 46 (Y): -1.153 -0.129 -1.402 0.279 -0.647 0.027 RESID 47 (Q): -1.335 0.039 0.775 -0.198 -0.344 -0.367 RESID 48 (Q): -0.146 -0.090 -0.467 -0.073 0.025 0.333 RESID 49 (Y): -0.402 -0.550 -1.299 0.395 0.694 0.284 RESID 50 (M): -3.051 0.272 1.461 -0.218 -1.564 -0.208 RESID 51 (Q): 0.650 0.127 0.197 -0.198 -0.015 -0.426 RESID 52 (Q): -0.974 0.013 0.253 0.028 -0.497 -0.079 RESID 53 (L): 0.160 0.027 1.206 0.135 0.650 0.283 RESID 54 (Y): -0.920 0.412 0.180 -1.248 -0.258 -0.501 RESID 55 (Q): -0.409 0.393 0.767 0.013 -0.336 0.152 RESID 56 (V): 0.681 0.241 0.426 -0.670 0.388 0.399 RESID 57 (Q): 1.138 0.022 0.341 0.331 0.111 -0.134 RESID 58 (L): -0.183 0.037 0.851 0.335 1.046 0.034 RESID 59 (A): 0.270 0.251 0.580 -0.309 -0.258 -0.258 RESID 60 (Q): 1.294 0.139 -0.127 -0.235 0.249 0.325 RESID 61 (Q): -0.377 0.229 -0.368 -1.119 0.018 -0.104 RESID 62 (Q): 0.444 0.105 -0.747 -0.977 0.117 -0.324 RESID 63 (A): 0.799 0.054 0.104 -0.492 0.226 0.425 RESID 64 (A): 0.322 0.089 -0.033 -0.678 -0.596 0.104 RESID 65 (L): 0.492 -0.054 0.257 -0.215 -0.114 -0.303 RESID 66 (Q): 3.923 0.374 0.696 -0.897 2.555 -0.304 RESID 67 (K): 4.135 -0.077 1.562 0.304 -0.187 -0.150 RESID 68 (Q): 4.476 -0.183 -0.676 0.973 0.438 0.299 DATA CS_STAT_INFO N RMS: 1.690 ppm Count: 65 Average Difference: 0.309 +/- 1.675 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 68 Average Difference: -0.046 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 67 Average Difference: -0.238 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 0.720 ppm Count: 67 Average Difference: -0.107 +/- 0.717 ppm DATA CS_STAT_INFO CB RMS: 0.776 ppm Count: 66 Average Difference: 0.020 +/- 0.781 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 65 Average Difference: -0.020 +/- 0.367 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.109 0.338 RESID 2 (Q): C 176.144 176.144 176.293 -0.149 RESID 2 (Q): CA 56.209 56.209 56.141 0.068 RESID 2 (Q): CB 29.459 29.459 28.660 0.799 RESID 3 (Q): N 122.052 122.052 124.101 -2.049 RESID 3 (Q): HA 4.323 4.323 4.031 0.292 RESID 3 (Q): C 176.988 176.988 177.604 -0.616 RESID 3 (Q): CA 57.403 57.403 58.117 -0.714 RESID 3 (Q): CB 29.239 29.239 28.579 0.660 RESID 3 (Q): H 8.780 8.780 8.709 0.071 RESID 4 (K): N 121.855 121.855 119.577 2.278 RESID 4 (K): HA 4.004 4.004 3.961 0.043 RESID 4 (K): C 177.638 177.638 178.440 -0.802 RESID 4 (K): CA 60.239 60.239 59.370 0.869 RESID 4 (K): CB 32.699 32.699 31.941 0.758 RESID 4 (K): H 8.528 8.528 8.395 0.133 RESID 5 (Q): N 116.397 116.397 117.416 -1.019 RESID 5 (Q): HA 3.941 3.941 3.951 -0.010 RESID 5 (Q): C 178.761 178.761 178.328 0.433 RESID 5 (Q): CA 59.349 59.349 58.644 0.705 RESID 5 (Q): CB 27.950 27.950 28.049 -0.099 RESID 5 (Q): H 8.223 8.223 7.916 0.307 RESID 6 (Q): N 119.262 119.262 118.545 0.717 RESID 6 (Q): HA 4.128 4.128 4.114 0.014 RESID 6 (Q): C 179.018 179.018 178.200 0.818 RESID 6 (Q): CA 59.089 59.089 58.836 0.253 RESID 6 (Q): CB 28.710 28.710 28.023 0.688 RESID 6 (Q): H 7.848 7.848 7.828 0.020 RESID 7 (I): N 121.296 121.296 121.725 -0.429 RESID 7 (I): HA 3.583 3.583 3.854 -0.271 RESID 7 (I): C 177.833 177.833 178.191 -0.358 RESID 7 (I): CA 65.129 65.129 63.221 1.908 RESID 7 (I): CB 38.206 38.206 37.066 1.140 RESID 7 (I): H 8.095 8.095 7.232 0.863 RESID 8 (M): N 117.603 117.603 119.045 -1.442 RESID 8 (M): HA 3.985 3.985 3.989 -0.004 RESID 8 (M): C 177.355 177.355 178.839 -1.484 RESID 8 (M): CA 59.932 59.932 59.675 0.257 RESID 8 (M): CB 32.721 32.721 31.970 0.752 RESID 8 (M): H 8.672 8.672 8.244 0.428 RESID 9 (A): N 118.774 118.774 121.438 -2.664 RESID 9 (A): HA 4.046 4.046 4.025 0.021 RESID 9 (A): C 180.546 180.546 179.313 1.233 RESID 9 (A): CA 55.385 55.385 55.131 0.254 RESID 9 (A): CB 17.898 17.898 17.931 -0.033 RESID 9 (A): H 7.795 7.795 8.343 -0.548 RESID 10 (A): N 120.854 120.854 121.449 -0.595 RESID 10 (A): HA 4.205 4.205 4.103 0.102 RESID 10 (A): C 181.200 181.200 179.598 1.602 RESID 10 (A): CA 55.012 55.012 54.790 0.222 RESID 10 (A): CB 19.261 19.261 18.299 0.962 RESID 10 (A): H 7.438 7.438 7.629 -0.191 RESID 11 (L): N 120.775 120.775 118.740 2.035 RESID 11 (L): HA 3.748 3.748 3.746 0.002 RESID 11 (L): C 179.041 179.041 179.117 -0.076 RESID 11 (L): CA 58.346 58.346 57.852 0.494 RESID 11 (L): CB 39.977 39.977 41.272 -1.295 RESID 11 (L): H 8.757 8.757 8.523 0.234 RESID 12 (N): N 116.313 116.313 117.063 -0.750 RESID 12 (N): HA 4.564 4.564 4.450 0.114 RESID 12 (N): C 178.900 178.900 176.646 2.254 RESID 12 (N): CA 54.065 54.065 56.285 -2.220 RESID 12 (N): CB 36.993 36.993 38.708 -1.714 RESID 12 (N): H 8.850 8.850 8.316 0.534 RESID 13 (S): N 114.747 114.747 115.271 -0.524 RESID 13 (S): HA 4.370 4.370 4.174 0.196 RESID 13 (S): C 176.515 176.515 177.085 -0.570 RESID 13 (S): CA 61.141 61.141 61.212 -0.071 RESID 13 (S): CB 63.044 63.044 63.308 -0.264 RESID 13 (S): H 7.672 7.672 7.662 0.010 RESID 14 (Q): N 119.954 119.954 118.375 1.579 RESID 14 (Q): HA 4.218 4.218 4.159 0.059 RESID 14 (Q): C 178.208 178.208 177.281 0.927 RESID 14 (Q): CA 57.749 57.749 57.986 -0.237 RESID 14 (Q): CB 28.700 28.700 28.824 -0.124 RESID 14 (Q): H 7.573 7.573 7.804 -0.231 RESID 15 (T): N 107.493 107.493 107.709 -0.216 RESID 15 (T): HA 3.899 3.899 4.358 -0.459 RESID 15 (T): C 174.683 174.683 174.473 0.210 RESID 15 (T): CA 61.551 61.551 60.118 1.433 RESID 15 (T): CB 69.226 69.226 69.049 0.176 RESID 15 (T): H 7.741 7.741 7.466 0.275 RESID 16 (A): N 124.034 124.034 126.124 -2.090 RESID 16 (A): HA 4.135 4.135 4.025 0.110 RESID 16 (A): C 179.899 179.899 178.448 1.451 RESID 16 (A): CA 56.207 56.207 55.877 0.330 RESID 16 (A): CB 18.724 18.724 18.190 0.534 RESID 16 (A): H 6.873 6.873 7.365 -0.492 RESID 17 (V): N 117.150 117.150 117.920 -0.770 RESID 17 (V): HA 3.714 3.714 3.775 -0.061 RESID 17 (V): C 178.537 178.537 177.444 1.093 RESID 17 (V): CA 66.508 66.508 65.159 1.349 RESID 17 (V): CB 31.693 31.693 31.308 0.385 RESID 17 (V): H 8.162 8.162 8.447 -0.285 RESID 18 (Q): N 119.489 119.489 119.599 -0.110 RESID 18 (Q): HA 4.057 4.057 4.033 0.024 RESID 18 (Q): C 180.429 180.429 178.930 1.499 RESID 18 (Q): CA 59.699 59.699 59.337 0.362 RESID 18 (Q): CB 29.186 29.186 28.445 0.741 RESID 18 (Q): H 8.451 8.451 8.002 0.449 RESID 19 (F): N 117.940 117.940 118.852 -0.912 RESID 19 (F): HA 4.830 4.830 4.450 0.380 RESID 19 (F): C 177.858 177.858 178.278 -0.420 RESID 19 (F): CA 57.029 57.029 58.562 -1.533 RESID 19 (F): CB 35.905 35.905 38.166 -2.261 RESID 19 (F): H 8.924 8.924 8.683 0.241 RESID 20 (Q): N 120.297 120.297 119.347 0.950 RESID 20 (Q): HA 4.106 4.106 3.975 0.131 RESID 20 (Q): C 178.986 178.986 178.683 0.303 RESID 20 (Q): CA 59.563 59.563 59.608 -0.045 RESID 20 (Q): CB 27.895 27.895 28.550 -0.655 RESID 20 (Q): H 8.264 8.264 8.179 0.085 RESID 21 (Q): N 118.595 118.595 119.067 -0.472 RESID 21 (Q): HA 4.082 4.082 4.099 -0.017 RESID 21 (Q): C 178.806 178.806 178.602 0.204 RESID 21 (Q): CA 59.170 59.170 58.738 0.432 RESID 21 (Q): CB 28.196 28.196 28.527 -0.331 RESID 21 (Q): H 8.527 8.527 8.420 0.107 RESID 22 (Y): N 119.594 119.594 121.765 -2.171 RESID 22 (Y): HA 4.247 4.247 4.293 -0.046 RESID 22 (Y): C 177.789 177.789 177.469 0.320 RESID 22 (Y): CA 61.712 61.712 60.275 1.437 RESID 22 (Y): CB 38.724 38.724 38.382 0.342 RESID 22 (Y): H 7.843 7.843 8.016 -0.173 RESID 23 (A): N 120.663 120.663 121.361 -0.698 RESID 23 (A): HA 3.857 3.857 3.776 0.081 RESID 23 (A): C 179.319 179.319 178.772 0.547 RESID 23 (A): CA 55.589 55.589 54.904 0.685 RESID 23 (A): CB 18.482 18.482 18.173 0.309 RESID 23 (A): H 8.612 8.612 8.697 -0.085 RESID 24 (A): N 119.002 119.002 121.040 -2.038 RESID 24 (A): HA 3.938 3.938 4.092 -0.154 RESID 24 (A): C 178.987 178.987 178.850 0.137 RESID 24 (A): CA 54.317 54.317 54.222 0.095 RESID 24 (A): CB 17.891 17.891 18.410 -0.519 RESID 24 (A): H 8.168 8.168 8.073 0.095 RESID 25 (Q): N 115.599 115.599 116.830 -1.231 RESID 25 (Q): HA 4.004 4.004 4.024 -0.020 RESID 25 (Q): C 177.818 177.818 178.255 -0.437 RESID 25 (Q): CA 57.454 57.454 58.184 -0.730 RESID 25 (Q): CB 28.455 28.455 28.946 -0.491 RESID 25 (Q): H 7.300 7.300 7.606 -0.306 RESID 26 (Q): N 116.989 116.989 116.388 0.601 RESID 26 (Q): HA 3.704 3.704 3.839 -0.135 RESID 26 (Q): C 175.979 175.979 175.950 0.029 RESID 26 (Q): CA 56.788 56.788 56.992 -0.204 RESID 26 (Q): CB 29.080 29.080 29.700 -0.620 RESID 26 (Q): H 7.401 7.401 7.349 0.052 RESID 27 (Y): N 114.712 114.712 117.880 -3.168 RESID 27 (Y): HA 5.078 5.078 4.881 0.197 RESID 27 (Y): C 172.931 172.931 173.650 -0.719 RESID 27 (Y): CA 55.167 55.167 54.714 0.453 RESID 27 (Y): CB 39.660 39.660 38.333 1.327 RESID 27 (Y): H 7.675 7.675 8.045 -0.370 RESID 28 (P): HA 4.362 4.362 4.364 -0.002 RESID 28 (P): C 179.333 179.333 178.118 1.215 RESID 28 (P): CA 64.394 64.394 63.739 0.655 RESID 28 (P): CB 31.254 31.254 32.282 -1.028 RESID 29 (G): N 110.091 110.091 112.866 -2.775 RESID 29 (G): C 173.218 173.218 174.460 -1.242 RESID 29 (G): CA 45.912 45.912 45.666 0.246 RESID 29 (G): H 8.826 8.826 8.775 0.051 RESID 30 (N): N 118.603 118.603 121.193 -2.590 RESID 30 (N): HA 4.999 4.999 4.922 0.077 RESID 30 (N): C 173.977 173.977 175.112 -1.135 RESID 30 (N): CA 51.185 51.185 51.939 -0.754 RESID 30 (N): CB 38.426 38.426 37.401 1.025 RESID 30 (N): H 7.293 7.293 7.538 -0.245 RESID 31 (Y): N 125.240 125.240 126.951 -1.711 RESID 31 (Y): HA 3.898 3.898 4.063 -0.165 RESID 31 (Y): C 177.343 177.343 176.851 0.492 RESID 31 (Y): CA 61.811 61.811 62.748 -0.937 RESID 31 (Y): CB 38.357 38.357 38.788 -0.431 RESID 31 (Y): H 8.509 8.509 7.917 0.592 RESID 32 (E): N 118.993 118.993 118.077 0.916 RESID 32 (E): HA 3.900 3.900 3.844 0.056 RESID 32 (E): C 179.549 179.549 178.708 0.841 RESID 32 (E): CA 60.112 60.112 60.084 0.028 RESID 32 (E): CB 29.168 29.168 28.875 0.293 RESID 32 (E): H 8.714 8.714 8.752 -0.038 RESID 33 (Q): N 117.037 117.037 117.890 -0.853 RESID 33 (Q): HA 3.733 3.733 3.822 -0.089 RESID 33 (Q): C 179.119 179.119 178.552 0.567 RESID 33 (Q): CA 57.702 57.702 58.423 -0.721 RESID 33 (Q): CB 27.626 27.626 27.694 -0.068 RESID 33 (Q): H 7.536 7.536 8.329 -0.793 RESID 34 (Q): N 117.723 117.723 119.730 -2.007 RESID 34 (Q): HA 3.811 3.811 4.008 -0.197 RESID 34 (Q): C 177.634 177.634 178.526 -0.892 RESID 34 (Q): CA 60.165 60.165 59.344 0.821 RESID 34 (Q): CB 27.501 27.501 28.536 -1.035 RESID 34 (Q): H 7.968 7.968 8.349 -0.381 RESID 35 (Q): N 115.293 115.293 118.848 -3.555 RESID 35 (Q): HA 3.791 3.791 3.934 -0.143 RESID 35 (Q): C 178.757 178.757 178.592 0.165 RESID 35 (Q): CA 58.610 58.610 58.425 0.185 RESID 35 (Q): CB 28.205 28.205 28.186 0.020 RESID 35 (Q): H 7.870 7.870 7.916 -0.046 RESID 36 (I): N 120.769 120.769 120.390 0.379 RESID 36 (I): HA 3.564 3.564 3.616 -0.052 RESID 36 (I): C 178.273 178.273 178.202 0.071 RESID 36 (I): CA 65.236 65.236 65.164 0.072 RESID 36 (I): CB 38.373 38.373 37.622 0.751 RESID 36 (I): H 7.503 7.503 8.141 -0.638 RESID 37 (L): N 121.056 121.056 121.194 -0.138 RESID 37 (L): HA 4.309 4.309 4.041 0.268 RESID 37 (L): C 178.348 178.348 178.191 0.157 RESID 37 (L): CA 57.734 57.734 57.756 -0.022 RESID 37 (L): CB 41.516 41.516 41.761 -0.245 RESID 37 (L): H 7.678 7.678 7.647 0.031 RESID 38 (I): N 119.334 119.334 119.810 -0.476 RESID 38 (I): HA 3.341 3.341 3.407 -0.066 RESID 38 (I): C 177.371 177.371 177.922 -0.551 RESID 38 (I): CA 67.085 67.085 65.664 1.421 RESID 38 (I): CB 38.349 38.349 37.517 0.832 RESID 38 (I): H 8.702 8.702 8.344 0.358 RESID 39 (R): N 117.798 117.798 119.513 -1.715 RESID 39 (R): HA 4.215 4.215 4.262 -0.047 RESID 39 (R): C 179.555 179.555 178.995 0.560 RESID 39 (R): CA 59.459 59.459 59.828 -0.369 RESID 39 (R): CB 29.752 29.752 29.896 -0.144 RESID 39 (R): H 7.739 7.739 8.314 -0.575 RESID 40 (Q): N 119.432 119.432 117.876 1.556 RESID 40 (Q): HA 4.137 4.137 4.095 0.042 RESID 40 (Q): C 179.522 179.522 178.381 1.141 RESID 40 (Q): CA 59.260 59.260 58.429 0.831 RESID 40 (Q): CB 28.358 28.358 28.050 0.308 RESID 40 (Q): H 7.811 7.811 7.500 0.311 RESID 41 (L): N 121.592 121.592 120.112 1.480 RESID 41 (L): HA 3.687 3.687 3.684 0.003 RESID 41 (L): C 178.974 178.974 179.016 -0.042 RESID 41 (L): CA 57.963 57.963 57.437 0.526 RESID 41 (L): CB 39.852 39.852 40.627 -0.775 RESID 41 (L): H 8.648 8.648 7.911 0.737 RESID 42 (Q): N 119.054 119.054 118.741 0.313 RESID 42 (Q): HA 4.544 4.544 4.280 0.264 RESID 42 (Q): C 180.176 180.176 178.794 1.382 RESID 42 (Q): CA 59.234 59.234 59.614 -0.380 RESID 42 (Q): CB 27.920 27.920 28.771 -0.852 RESID 42 (Q): H 8.641 8.641 8.496 0.145 RESID 43 (E): N 121.517 121.517 120.697 0.820 RESID 43 (E): HA 4.236 4.236 4.111 0.125 RESID 43 (E): C 179.721 179.721 178.940 0.781 RESID 43 (E): CA 59.667 59.667 59.603 0.064 RESID 43 (E): CB 29.258 29.258 29.492 -0.234 RESID 43 (E): H 8.111 8.111 7.877 0.234 RESID 44 (Q): N 119.240 119.240 118.661 0.579 RESID 44 (Q): HA 4.116 4.116 3.990 0.126 RESID 44 (Q): C 179.012 179.012 178.378 0.634 RESID 44 (Q): CA 59.149 59.149 59.299 -0.150 RESID 44 (Q): CB 28.854 28.854 28.707 0.147 RESID 44 (Q): H 8.372 8.372 8.053 0.319 RESID 45 (H): N 121.705 121.705 120.445 1.260 RESID 45 (H): HA 4.280 4.280 4.297 -0.017 RESID 45 (H): C 176.395 176.395 177.390 -0.995 RESID 45 (H): CA 60.359 60.359 59.037 1.322 RESID 45 (H): CB 32.325 32.325 30.584 1.742 RESID 45 (H): H 9.472 9.472 8.349 1.123 RESID 46 (Y): N 119.039 119.039 120.779 -1.740 RESID 46 (Y): HA 3.849 3.849 4.087 -0.238 RESID 46 (Y): C 176.664 176.664 178.036 -1.372 RESID 46 (Y): CA 62.251 62.251 61.724 0.527 RESID 46 (Y): CB 37.672 37.672 38.421 -0.749 RESID 46 (Y): H 8.253 8.253 8.380 -0.127 RESID 47 (Q): N 116.407 116.407 117.425 -1.018 RESID 47 (Q): HA 3.784 3.784 3.752 0.032 RESID 47 (Q): C 179.048 179.048 178.658 0.390 RESID 47 (Q): CA 58.949 58.949 58.917 0.032 RESID 47 (Q): CB 28.181 28.181 28.027 0.154 RESID 47 (Q): H 7.814 7.814 8.636 -0.823 RESID 48 (Q): N 119.803 119.803 119.943 -0.140 RESID 48 (Q): HA 3.977 3.977 4.093 -0.116 RESID 48 (Q): C 177.741 177.741 178.219 -0.478 RESID 48 (Q): CA 58.314 58.314 58.194 0.120 RESID 48 (Q): CB 28.328 28.328 28.317 0.011 RESID 48 (Q): H 8.645 8.645 8.399 0.246 RESID 49 (Y): N 121.342 121.342 122.132 -0.790 RESID 49 (Y): HA 3.640 3.640 4.227 -0.587 RESID 49 (Y): C 176.021 176.021 177.473 -1.452 RESID 49 (Y): CA 62.109 62.109 61.073 1.036 RESID 49 (Y): CB 38.907 38.907 38.092 0.816 RESID 49 (Y): H 9.105 9.105 8.624 0.481 RESID 50 (M): N 115.522 115.522 118.521 -2.999 RESID 50 (M): HA 4.040 4.040 3.564 0.476 RESID 50 (M): C 179.841 179.841 178.105 1.736 RESID 50 (M): CA 56.623 56.623 58.403 -1.780 RESID 50 (M): CB 30.099 30.099 32.111 -2.012 RESID 50 (M): H 8.060 8.060 8.269 -0.209 RESID 51 (Q): N 118.942 118.942 118.578 0.364 RESID 51 (Q): HA 4.065 4.065 3.867 0.198 RESID 51 (Q): C 178.707 178.707 178.321 0.386 RESID 51 (Q): CA 58.941 58.941 59.630 -0.689 RESID 51 (Q): CB 28.489 28.489 28.493 -0.004 RESID 51 (Q): H 7.830 7.830 7.945 -0.115 RESID 52 (Q): N 119.210 119.210 119.293 -0.083 RESID 52 (Q): HA 4.057 4.057 4.103 -0.046 RESID 52 (Q): C 178.738 178.738 178.571 0.167 RESID 52 (Q): CA 58.749 58.749 58.632 0.117 RESID 52 (Q): CB 28.403 28.403 28.888 -0.485 RESID 52 (Q): H 8.187 8.187 8.017 0.170 RESID 53 (L): N 121.233 121.233 121.160 0.073 RESID 53 (L): HA 3.841 3.841 3.896 -0.055 RESID 53 (L): C 179.191 179.191 177.930 1.261 RESID 53 (L): CA 57.745 57.745 57.638 0.107 RESID 53 (L): CB 41.866 41.866 41.314 0.552 RESID 53 (L): H 8.441 8.441 8.182 0.259 RESID 54 (Y): N 118.505 118.505 119.571 -1.066 RESID 54 (Y): HA 4.318 4.318 3.890 0.428 RESID 54 (Y): C 177.535 177.535 177.362 0.173 RESID 54 (Y): CA 60.477 60.477 62.559 -2.082 RESID 54 (Y): CB 37.786 37.786 38.154 -0.368 RESID 54 (Y): H 7.819 7.819 8.065 -0.246 RESID 55 (Q): N 117.299 117.299 117.464 -0.165 RESID 55 (Q): HA 3.899 3.899 4.011 -0.112 RESID 55 (Q): C 179.041 179.041 178.366 0.675 RESID 55 (Q): CA 58.709 58.709 59.000 -0.291 RESID 55 (Q): CB 28.215 28.215 28.332 -0.117 RESID 55 (Q): H 7.735 7.735 7.827 -0.092 RESID 56 (V): N 120.879 120.879 120.004 0.875 RESID 56 (V): HA 3.792 3.792 3.641 0.151 RESID 56 (V): C 178.262 178.262 178.113 0.149 RESID 56 (V): CA 65.942 65.942 66.347 -0.405 RESID 56 (V): CB 31.879 31.879 31.273 0.606 RESID 56 (V): H 8.014 8.014 7.554 0.460 RESID 57 (Q): N 120.513 120.513 119.153 1.360 RESID 57 (Q): HA 4.060 4.060 4.040 0.020 RESID 57 (Q): C 178.772 178.772 178.422 0.350 RESID 57 (Q): CA 58.616 58.616 58.303 0.313 RESID 57 (Q): CB 27.985 27.985 27.794 0.191 RESID 57 (Q): H 8.103 8.103 7.989 0.114 RESID 58 (L): N 121.244 121.244 121.263 -0.019 RESID 58 (L): HA 4.005 4.005 3.912 0.093 RESID 58 (L): C 179.134 179.134 178.270 0.864 RESID 58 (L): CA 57.506 57.506 57.138 0.368 RESID 58 (L): CB 41.803 41.803 40.953 0.850 RESID 58 (L): H 8.176 8.176 8.161 0.015 RESID 59 (A): N 121.608 121.608 121.904 -0.296 RESID 59 (A): HA 4.165 4.165 3.957 0.208 RESID 59 (A): C 180.497 180.497 179.951 0.546 RESID 59 (A): CA 54.582 54.582 54.923 -0.341 RESID 59 (A): CB 18.053 18.053 18.331 -0.278 RESID 59 (A): H 7.833 7.833 8.254 -0.421 RESID 60 (Q): N 118.335 118.335 117.450 0.885 RESID 60 (Q): HA 4.148 4.148 3.973 0.175 RESID 60 (Q): C 178.334 178.334 178.697 -0.363 RESID 60 (Q): CA 57.977 57.977 58.346 -0.369 RESID 60 (Q): CB 28.435 28.435 28.198 0.237 RESID 60 (Q): H 8.081 8.081 7.893 0.188 RESID 61 (Q): N 120.206 120.206 120.265 -0.059 RESID 61 (Q): HA 4.162 4.162 3.985 0.177 RESID 61 (Q): C 178.002 178.002 178.391 -0.389 RESID 61 (Q): CA 57.905 57.905 58.605 -0.701 RESID 61 (Q): CB 28.579 28.579 28.228 0.351 RESID 61 (Q): H 8.111 8.111 8.023 0.088 RESID 62 (Q): N 118.980 118.980 119.329 -0.349 RESID 62 (Q): HA 4.129 4.129 4.012 0.117 RESID 62 (Q): C 177.624 177.624 178.402 -0.778 RESID 62 (Q): CA 57.636 57.636 58.684 -1.048 RESID 62 (Q): CB 28.636 28.636 28.660 -0.024 RESID 62 (Q): H 8.203 8.203 8.517 -0.314 RESID 63 (A): N 122.712 122.712 121.340 1.372 RESID 63 (A): HA 4.206 4.206 4.037 0.169 RESID 63 (A): C 178.922 178.922 178.645 0.277 RESID 63 (A): CA 53.896 53.896 54.435 -0.539 RESID 63 (A): CB 18.459 18.459 18.514 -0.055 RESID 63 (A): H 8.004 8.004 7.926 0.078 RESID 64 (A): N 120.813 120.813 121.083 -0.270 RESID 64 (A): HA 4.232 4.232 4.146 0.086 RESID 64 (A): C 178.732 178.732 178.992 -0.260 RESID 64 (A): CA 53.516 53.516 54.121 -0.605 RESID 64 (A): CB 18.630 18.630 19.211 -0.581 RESID 64 (A): H 7.837 7.837 7.655 0.182 RESID 65 (L): N 119.196 119.196 117.957 1.239 RESID 65 (L): HA 4.257 4.257 4.216 0.041 RESID 65 (L): C 178.038 178.038 177.985 0.053 RESID 65 (L): CA 55.822 55.822 56.384 -0.562 RESID 65 (L): CB 42.264 42.264 42.220 0.044 RESID 65 (L): H 7.765 7.765 7.999 -0.234 RESID 66 (Q): N 119.365 119.365 113.526 5.839 RESID 66 (Q): HA 4.275 4.275 3.991 0.284 RESID 66 (Q): C 176.120 176.120 175.721 0.399 RESID 66 (Q): CA 56.067 56.067 56.956 -0.889 RESID 66 (Q): CB 29.132 29.132 26.741 2.391 RESID 66 (Q): H 7.967 7.967 8.069 -0.102 RESID 67 (K): N 121.521 121.521 117.889 3.632 RESID 67 (K): HA 4.309 4.309 4.257 0.052 RESID 67 (K): C 176.437 176.437 175.844 0.593 RESID 67 (K): CA 56.389 56.389 56.740 -0.351 RESID 67 (K): CB 33.041 33.041 32.712 0.329 RESID 67 (K): H 8.053 8.053 8.187 -0.134 RESID 68 (Q): N 121.970 121.970 118.292 3.678 RESID 68 (Q): HA 4.339 4.339 4.476 -0.137 RESID 68 (Q): C 175.120 175.120 175.300 -0.180 RESID 68 (Q): CA 56.000 56.000 55.263 0.737 RESID 68 (Q): CB 29.498 29.498 29.910 -0.412 RESID 68 (Q): H 8.314 8.314 7.903 0.411 N HA C CA CB H RESID 3 (Q): -2.049 0.292 -0.616 -0.714 0.660 0.071 RESID 4 (K): 2.278 0.043 -0.802 0.869 0.758 0.133 RESID 5 (Q): -1.019 -0.010 0.433 0.705 -0.099 0.307 RESID 6 (Q): 0.717 0.014 0.818 0.253 0.688 0.020 RESID 7 (I): -0.429 -0.271 -0.358 1.908 1.140 0.863 RESID 8 (M): -1.442 -0.004 -1.484 0.257 0.752 0.428 RESID 9 (A): -2.664 0.021 1.233 0.254 -0.033 -0.548 RESID 10 (A): -0.595 0.102 1.602 0.222 0.962 -0.191 RESID 11 (L): 2.035 0.002 -0.076 0.494 -1.295 0.234 RESID 12 (N): -0.750 0.114 2.254 -2.220 -1.714 0.534 RESID 13 (S): -0.524 0.196 -0.570 -0.071 -0.264 0.010 RESID 14 (Q): 1.579 0.059 0.927 -0.237 -0.124 -0.231 RESID 15 (T): -0.216 -0.459 0.210 1.433 0.176 0.275 RESID 16 (A): -2.090 0.110 1.451 0.330 0.534 -0.492 RESID 17 (V): -0.770 -0.061 1.093 1.349 0.385 -0.285 RESID 18 (Q): -0.110 0.024 1.499 0.362 0.741 0.449 RESID 19 (F): -0.912 0.380 -0.420 -1.533 -2.261 0.241 RESID 20 (Q): 0.950 0.131 0.303 -0.045 -0.655 0.085 RESID 21 (Q): -0.472 -0.017 0.204 0.432 -0.331 0.107 RESID 22 (Y): -2.171 -0.046 0.320 1.437 0.342 -0.173 RESID 23 (A): -0.698 0.081 0.547 0.685 0.309 -0.085 RESID 24 (A): -2.038 -0.154 0.137 0.095 -0.519 0.095 RESID 25 (Q): -1.231 -0.020 -0.437 -0.730 -0.491 -0.306 RESID 26 (Q): 0.601 -0.135 0.029 -0.204 -0.620 0.052 RESID 27 (Y): -3.168 0.197 -0.719 0.453 1.327 -0.370 RESID 28 (P): ----- -0.002 1.215 0.655 -1.028 ----- RESID 29 (G): -2.775 ----- -1.242 0.246 ----- 0.051 RESID 30 (N): -2.590 0.077 -1.135 -0.754 1.025 -0.245 RESID 31 (Y): -1.711 -0.165 0.492 -0.937 -0.431 0.592 RESID 32 (E): 0.916 0.056 0.841 0.028 0.293 -0.038 RESID 33 (Q): -0.853 -0.089 0.567 -0.721 -0.068 -0.793 RESID 34 (Q): -2.007 -0.197 -0.892 0.821 -1.035 -0.381 RESID 35 (Q): -3.555 -0.143 0.165 0.185 0.020 -0.046 RESID 36 (I): 0.379 -0.052 0.071 0.072 0.751 -0.638 RESID 37 (L): -0.138 0.268 0.157 -0.022 -0.245 0.031 RESID 38 (I): -0.476 -0.066 -0.551 1.421 0.832 0.358 RESID 39 (R): -1.715 -0.047 0.560 -0.369 -0.144 -0.575 RESID 40 (Q): 1.556 0.042 1.141 0.831 0.308 0.311 RESID 41 (L): 1.480 0.003 -0.042 0.526 -0.775 0.737 RESID 42 (Q): 0.313 0.264 1.382 -0.380 -0.852 0.145 RESID 43 (E): 0.820 0.125 0.781 0.064 -0.234 0.234 RESID 44 (Q): 0.579 0.126 0.634 -0.150 0.147 0.319 RESID 45 (H): 1.260 -0.017 -0.995 1.322 1.742 1.123 RESID 46 (Y): -1.740 -0.238 -1.372 0.527 -0.749 -0.127 RESID 47 (Q): -1.018 0.032 0.390 0.032 0.154 -0.823 RESID 48 (Q): -0.140 -0.116 -0.478 0.120 0.011 0.246 RESID 49 (Y): -0.790 -0.587 -1.452 1.036 0.816 0.481 RESID 50 (M): -2.999 0.476 1.736 -1.780 -2.012 -0.209 RESID 51 (Q): 0.364 0.198 0.386 -0.689 -0.004 -0.115 RESID 52 (Q): -0.083 -0.046 0.167 0.117 -0.485 0.170 RESID 53 (L): 0.073 -0.055 1.261 0.107 0.552 0.259 RESID 54 (Y): -1.066 0.428 0.173 -2.082 -0.368 -0.246 RESID 55 (Q): -0.165 -0.112 0.675 -0.291 -0.117 -0.092 RESID 56 (V): 0.875 0.151 0.149 -0.405 0.606 0.460 RESID 57 (Q): 1.360 0.020 0.350 0.313 0.191 0.114 RESID 58 (L): -0.019 0.093 0.864 0.368 0.850 0.015 RESID 59 (A): -0.296 0.208 0.546 -0.341 -0.278 -0.421 RESID 60 (Q): 0.885 0.175 -0.363 -0.369 0.237 0.188 RESID 61 (Q): -0.059 0.177 -0.389 -0.701 0.351 0.088 RESID 62 (Q): -0.349 0.117 -0.778 -1.048 -0.024 -0.314 RESID 63 (A): 1.372 0.169 0.277 -0.539 -0.055 0.078 RESID 64 (A): -0.270 0.086 -0.260 -0.605 -0.581 0.182 RESID 65 (L): 1.239 0.041 0.053 -0.562 0.044 -0.234 RESID 66 (Q): 5.839 0.284 0.399 -0.889 2.391 -0.102 RESID 67 (K): 3.632 0.052 0.593 -0.351 0.329 -0.134 RESID 68 (Q): 3.678 -0.137 -0.180 0.737 -0.412 0.411 DATA CS_STAT_INFO N RMS: 1.689 ppm Count: 65 Average Difference: 0.206 +/- 1.690 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 68 Average Difference: -0.046 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.831 ppm Count: 67 Average Difference: -0.199 +/- 0.813 ppm DATA CS_STAT_INFO CA RMS: 0.803 ppm Count: 67 Average Difference: -0.021 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 0.799 ppm Count: 66 Average Difference: -0.044 +/- 0.804 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 65 Average Difference: -0.035 +/- 0.371 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.312 0.135 RESID 2 (Q): C 176.144 176.144 177.590 -1.446 RESID 2 (Q): CA 56.209 56.209 58.110 -1.901 RESID 2 (Q): CB 29.459 29.459 28.095 1.364 RESID 3 (Q): N 122.052 122.052 120.229 1.823 RESID 3 (Q): HA 4.323 4.323 4.283 0.040 RESID 3 (Q): C 176.988 176.988 178.075 -1.087 RESID 3 (Q): CA 57.403 57.403 58.486 -1.083 RESID 3 (Q): CB 29.239 29.239 28.350 0.889 RESID 3 (Q): H 8.780 8.780 8.542 0.238 RESID 4 (K): N 121.855 121.855 120.223 1.632 RESID 4 (K): HA 4.004 4.004 3.945 0.059 RESID 4 (K): C 177.638 177.638 178.358 -0.720 RESID 4 (K): CA 60.239 60.239 59.649 0.590 RESID 4 (K): CB 32.699 32.699 32.065 0.634 RESID 4 (K): H 8.528 8.528 7.828 0.700 RESID 5 (Q): N 116.397 116.397 117.781 -1.384 RESID 5 (Q): HA 3.941 3.941 3.879 0.062 RESID 5 (Q): C 178.761 178.761 178.323 0.438 RESID 5 (Q): CA 59.349 59.349 59.050 0.299 RESID 5 (Q): CB 27.950 27.950 28.401 -0.452 RESID 5 (Q): H 8.223 8.223 7.755 0.468 RESID 6 (Q): N 119.262 119.262 118.943 0.319 RESID 6 (Q): HA 4.128 4.128 4.112 0.016 RESID 6 (Q): C 179.018 179.018 178.312 0.706 RESID 6 (Q): CA 59.089 59.089 58.592 0.497 RESID 6 (Q): CB 28.710 28.710 28.225 0.485 RESID 6 (Q): H 7.848 7.848 7.712 0.136 RESID 7 (I): N 121.296 121.296 122.218 -0.922 RESID 7 (I): HA 3.583 3.583 3.838 -0.255 RESID 7 (I): C 177.833 177.833 178.222 -0.389 RESID 7 (I): CA 65.129 65.129 63.215 1.914 RESID 7 (I): CB 38.206 38.206 37.067 1.139 RESID 7 (I): H 8.095 8.095 7.447 0.648 RESID 8 (M): N 117.603 117.603 118.849 -1.246 RESID 8 (M): HA 3.985 3.985 3.972 0.013 RESID 8 (M): C 177.355 177.355 178.796 -1.441 RESID 8 (M): CA 59.932 59.932 59.632 0.300 RESID 8 (M): CB 32.721 32.721 31.962 0.759 RESID 8 (M): H 8.672 8.672 8.456 0.216 RESID 9 (A): N 118.774 118.774 121.601 -2.827 RESID 9 (A): HA 4.046 4.046 3.993 0.053 RESID 9 (A): C 180.546 180.546 179.072 1.474 RESID 9 (A): CA 55.385 55.385 55.078 0.306 RESID 9 (A): CB 17.898 17.898 18.026 -0.128 RESID 9 (A): H 7.795 7.795 7.965 -0.170 RESID 10 (A): N 120.854 120.854 121.362 -0.508 RESID 10 (A): HA 4.205 4.205 4.091 0.114 RESID 10 (A): C 181.200 181.200 179.459 1.741 RESID 10 (A): CA 55.012 55.012 54.536 0.476 RESID 10 (A): CB 19.261 19.261 18.530 0.731 RESID 10 (A): H 7.438 7.438 7.572 -0.134 RESID 11 (L): N 120.775 120.775 118.664 2.111 RESID 11 (L): HA 3.748 3.748 3.760 -0.012 RESID 11 (L): C 179.041 179.041 179.086 -0.045 RESID 11 (L): CA 58.346 58.346 57.894 0.452 RESID 11 (L): CB 39.977 39.977 41.352 -1.375 RESID 11 (L): H 8.757 8.757 8.536 0.221 RESID 12 (N): N 116.313 116.313 117.655 -1.342 RESID 12 (N): HA 4.564 4.564 4.469 0.095 RESID 12 (N): C 178.900 178.900 177.674 1.226 RESID 12 (N): CA 54.065 54.065 56.015 -1.950 RESID 12 (N): CB 36.993 36.993 38.783 -1.790 RESID 12 (N): H 8.850 8.850 8.424 0.426 RESID 13 (S): N 114.747 114.747 116.151 -1.404 RESID 13 (S): HA 4.370 4.370 4.110 0.260 RESID 13 (S): C 176.515 176.515 176.924 -0.409 RESID 13 (S): CA 61.141 61.141 61.250 -0.109 RESID 13 (S): CB 63.044 63.044 63.194 -0.150 RESID 13 (S): H 7.672 7.672 7.815 -0.143 RESID 14 (Q): N 119.954 119.954 118.256 1.698 RESID 14 (Q): HA 4.218 4.218 4.201 0.017 RESID 14 (Q): C 178.208 178.208 177.200 1.008 RESID 14 (Q): CA 57.749 57.749 58.050 -0.301 RESID 14 (Q): CB 28.700 28.700 28.815 -0.115 RESID 14 (Q): H 7.573 7.573 7.714 -0.141 RESID 15 (T): N 107.493 107.493 108.274 -0.781 RESID 15 (T): HA 3.899 3.899 4.338 -0.439 RESID 15 (T): C 174.683 174.683 174.327 0.356 RESID 15 (T): CA 61.551 61.551 60.408 1.143 RESID 15 (T): CB 69.226 69.226 69.342 -0.116 RESID 15 (T): H 7.741 7.741 7.551 0.190 RESID 16 (A): N 124.034 124.034 125.872 -1.838 RESID 16 (A): HA 4.135 4.135 4.055 0.080 RESID 16 (A): C 179.899 179.899 178.741 1.158 RESID 16 (A): CA 56.207 56.207 55.574 0.633 RESID 16 (A): CB 18.724 18.724 17.801 0.923 RESID 16 (A): H 6.873 6.873 7.344 -0.471 RESID 17 (V): N 117.150 117.150 117.776 -0.626 RESID 17 (V): HA 3.714 3.714 3.775 -0.061 RESID 17 (V): C 178.537 178.537 177.455 1.082 RESID 17 (V): CA 66.508 66.508 65.088 1.420 RESID 17 (V): CB 31.693 31.693 31.299 0.394 RESID 17 (V): H 8.162 8.162 8.412 -0.250 RESID 18 (Q): N 119.489 119.489 119.642 -0.153 RESID 18 (Q): HA 4.057 4.057 4.022 0.035 RESID 18 (Q): C 180.429 180.429 178.917 1.512 RESID 18 (Q): CA 59.699 59.699 59.321 0.378 RESID 18 (Q): CB 29.186 29.186 28.416 0.770 RESID 18 (Q): H 8.451 8.451 7.995 0.456 RESID 19 (F): N 117.940 117.940 118.764 -0.824 RESID 19 (F): HA 4.830 4.830 4.478 0.352 RESID 19 (F): C 177.858 177.858 178.260 -0.402 RESID 19 (F): CA 57.029 57.029 58.541 -1.512 RESID 19 (F): CB 35.905 35.905 38.196 -2.291 RESID 19 (F): H 8.924 8.924 8.545 0.379 RESID 20 (Q): N 120.297 120.297 119.532 0.765 RESID 20 (Q): HA 4.106 4.106 4.042 0.064 RESID 20 (Q): C 178.986 178.986 178.662 0.324 RESID 20 (Q): CA 59.563 59.563 59.562 0.001 RESID 20 (Q): CB 27.895 27.895 28.548 -0.653 RESID 20 (Q): H 8.264 8.264 8.278 -0.014 RESID 21 (Q): N 118.595 118.595 119.325 -0.730 RESID 21 (Q): HA 4.082 4.082 4.048 0.034 RESID 21 (Q): C 178.806 178.806 178.615 0.191 RESID 21 (Q): CA 59.170 59.170 59.073 0.097 RESID 21 (Q): CB 28.196 28.196 28.840 -0.644 RESID 21 (Q): H 8.527 8.527 8.369 0.158 RESID 22 (Y): N 119.594 119.594 121.370 -1.776 RESID 22 (Y): HA 4.247 4.247 4.340 -0.093 RESID 22 (Y): C 177.789 177.789 177.386 0.403 RESID 22 (Y): CA 61.712 61.712 60.373 1.339 RESID 22 (Y): CB 38.724 38.724 38.532 0.192 RESID 22 (Y): H 7.843 7.843 7.900 -0.057 RESID 23 (A): N 120.663 120.663 121.426 -0.763 RESID 23 (A): HA 3.857 3.857 3.824 0.033 RESID 23 (A): C 179.319 179.319 178.746 0.573 RESID 23 (A): CA 55.589 55.589 54.951 0.638 RESID 23 (A): CB 18.482 18.482 18.192 0.290 RESID 23 (A): H 8.612 8.612 8.740 -0.128 RESID 24 (A): N 119.002 119.002 120.866 -1.864 RESID 24 (A): HA 3.938 3.938 4.099 -0.161 RESID 24 (A): C 178.987 178.987 178.809 0.178 RESID 24 (A): CA 54.317 54.317 54.192 0.125 RESID 24 (A): CB 17.891 17.891 18.398 -0.507 RESID 24 (A): H 8.168 8.168 7.937 0.231 RESID 25 (Q): N 115.599 115.599 116.883 -1.284 RESID 25 (Q): HA 4.004 4.004 4.013 -0.009 RESID 25 (Q): C 177.818 177.818 178.264 -0.446 RESID 25 (Q): CA 57.454 57.454 58.158 -0.704 RESID 25 (Q): CB 28.455 28.455 28.912 -0.457 RESID 25 (Q): H 7.300 7.300 7.572 -0.272 RESID 26 (Q): N 116.989 116.989 116.552 0.437 RESID 26 (Q): HA 3.704 3.704 3.808 -0.104 RESID 26 (Q): C 175.979 175.979 176.061 -0.082 RESID 26 (Q): CA 56.788 56.788 57.091 -0.303 RESID 26 (Q): CB 29.080 29.080 29.531 -0.451 RESID 26 (Q): H 7.401 7.401 7.464 -0.063 RESID 27 (Y): N 114.712 114.712 117.764 -3.052 RESID 27 (Y): HA 5.078 5.078 4.883 0.195 RESID 27 (Y): C 172.931 172.931 173.694 -0.763 RESID 27 (Y): CA 55.167 55.167 54.594 0.573 RESID 27 (Y): CB 39.660 39.660 38.186 1.474 RESID 27 (Y): H 7.675 7.675 8.005 -0.330 RESID 28 (P): HA 4.362 4.362 4.334 0.028 RESID 28 (P): C 179.333 179.333 177.903 1.430 RESID 28 (P): CA 64.394 64.394 64.117 0.277 RESID 28 (P): CB 31.254 31.254 32.378 -1.124 RESID 29 (G): N 110.091 110.091 112.758 -2.667 RESID 29 (G): C 173.218 173.218 174.803 -1.585 RESID 29 (G): CA 45.912 45.912 45.329 0.583 RESID 29 (G): H 8.826 8.826 8.750 0.076 RESID 30 (N): N 118.603 118.603 123.478 -4.875 RESID 30 (N): HA 4.999 4.999 4.908 0.091 RESID 30 (N): C 173.977 173.977 175.738 -1.761 RESID 30 (N): CA 51.185 51.185 51.223 -0.038 RESID 30 (N): CB 38.426 38.426 37.394 1.032 RESID 30 (N): H 7.293 7.293 7.730 -0.437 RESID 31 (Y): N 125.240 125.240 121.864 3.376 RESID 31 (Y): HA 3.898 3.898 4.203 -0.305 RESID 31 (Y): C 177.343 177.343 177.087 0.256 RESID 31 (Y): CA 61.811 61.811 60.869 0.942 RESID 31 (Y): CB 38.357 38.357 37.471 0.886 RESID 31 (Y): H 8.509 8.509 7.843 0.666 RESID 32 (E): N 118.993 118.993 119.438 -0.445 RESID 32 (E): HA 3.900 3.900 3.896 0.004 RESID 32 (E): C 179.549 179.549 178.715 0.834 RESID 32 (E): CA 60.112 60.112 59.486 0.626 RESID 32 (E): CB 29.168 29.168 28.616 0.552 RESID 32 (E): H 8.714 8.714 7.748 0.966 RESID 33 (Q): N 117.037 117.037 118.118 -1.081 RESID 33 (Q): HA 3.733 3.733 3.825 -0.091 RESID 33 (Q): C 179.119 179.119 178.543 0.576 RESID 33 (Q): CA 57.702 57.702 58.513 -0.811 RESID 33 (Q): CB 27.626 27.626 27.729 -0.103 RESID 33 (Q): H 7.536 7.536 8.182 -0.646 RESID 34 (Q): N 117.723 117.723 119.670 -1.947 RESID 34 (Q): HA 3.811 3.811 4.071 -0.260 RESID 34 (Q): C 177.634 177.634 178.683 -1.049 RESID 34 (Q): CA 60.165 60.165 59.515 0.650 RESID 34 (Q): CB 27.501 27.501 28.621 -1.120 RESID 34 (Q): H 7.968 7.968 8.494 -0.526 RESID 35 (Q): N 115.293 115.293 118.912 -3.619 RESID 35 (Q): HA 3.791 3.791 4.123 -0.332 RESID 35 (Q): C 178.757 178.757 178.694 0.063 RESID 35 (Q): CA 58.610 58.610 58.609 0.001 RESID 35 (Q): CB 28.205 28.205 28.494 -0.289 RESID 35 (Q): H 7.870 7.870 8.002 -0.132 RESID 36 (I): N 120.769 120.769 120.685 0.084 RESID 36 (I): HA 3.564 3.564 3.661 -0.097 RESID 36 (I): C 178.273 178.273 178.205 0.068 RESID 36 (I): CA 65.236 65.236 65.273 -0.037 RESID 36 (I): CB 38.373 38.373 37.669 0.704 RESID 36 (I): H 7.503 7.503 8.221 -0.718 RESID 37 (L): N 121.056 121.056 121.381 -0.325 RESID 37 (L): HA 4.309 4.309 4.044 0.265 RESID 37 (L): C 178.348 178.348 178.209 0.139 RESID 37 (L): CA 57.734 57.734 57.930 -0.196 RESID 37 (L): CB 41.516 41.516 41.742 -0.226 RESID 37 (L): H 7.678 7.678 7.974 -0.296 RESID 38 (I): N 119.334 119.334 120.333 -0.999 RESID 38 (I): HA 3.341 3.341 3.434 -0.093 RESID 38 (I): C 177.371 177.371 177.931 -0.560 RESID 38 (I): CA 67.085 67.085 65.951 1.134 RESID 38 (I): CB 38.349 38.349 37.621 0.728 RESID 38 (I): H 8.702 8.702 8.488 0.214 RESID 39 (R): N 117.798 117.798 119.732 -1.934 RESID 39 (R): HA 4.215 4.215 4.231 -0.016 RESID 39 (R): C 179.555 179.555 179.279 0.276 RESID 39 (R): CA 59.459 59.459 59.852 -0.393 RESID 39 (R): CB 29.752 29.752 29.997 -0.244 RESID 39 (R): H 7.739 7.739 8.403 -0.664 RESID 40 (Q): N 119.432 119.432 119.171 0.261 RESID 40 (Q): HA 4.137 4.137 4.054 0.083 RESID 40 (Q): C 179.522 179.522 178.603 0.919 RESID 40 (Q): CA 59.260 59.260 58.912 0.348 RESID 40 (Q): CB 28.358 28.358 28.624 -0.266 RESID 40 (Q): H 7.811 7.811 7.600 0.211 RESID 41 (L): N 121.592 121.592 120.159 1.433 RESID 41 (L): HA 3.687 3.687 3.666 0.021 RESID 41 (L): C 178.974 178.974 178.915 0.059 RESID 41 (L): CA 57.963 57.963 57.601 0.362 RESID 41 (L): CB 39.852 39.852 40.778 -0.926 RESID 41 (L): H 8.648 8.648 8.212 0.436 RESID 42 (Q): N 119.054 119.054 118.510 0.544 RESID 42 (Q): HA 4.544 4.544 4.293 0.251 RESID 42 (Q): C 180.176 180.176 178.808 1.368 RESID 42 (Q): CA 59.234 59.234 59.480 -0.246 RESID 42 (Q): CB 27.920 27.920 28.810 -0.890 RESID 42 (Q): H 8.641 8.641 8.511 0.130 RESID 43 (E): N 121.517 121.517 120.994 0.523 RESID 43 (E): HA 4.236 4.236 4.105 0.131 RESID 43 (E): C 179.721 179.721 178.981 0.740 RESID 43 (E): CA 59.667 59.667 59.578 0.089 RESID 43 (E): CB 29.258 29.258 29.516 -0.258 RESID 43 (E): H 8.111 8.111 8.035 0.076 RESID 44 (Q): N 119.240 119.240 119.046 0.194 RESID 44 (Q): HA 4.116 4.116 4.238 -0.122 RESID 44 (Q): C 179.012 179.012 178.424 0.588 RESID 44 (Q): CA 59.149 59.149 59.008 0.141 RESID 44 (Q): CB 28.854 28.854 28.824 0.030 RESID 44 (Q): H 8.372 8.372 8.258 0.114 RESID 45 (H): N 121.705 121.705 120.613 1.092 RESID 45 (H): HA 4.280 4.280 4.292 -0.012 RESID 45 (H): C 176.395 176.395 177.394 -0.999 RESID 45 (H): CA 60.359 60.359 59.112 1.247 RESID 45 (H): CB 32.325 32.325 30.560 1.765 RESID 45 (H): H 9.472 9.472 8.369 1.103 RESID 46 (Y): N 119.039 119.039 120.317 -1.278 RESID 46 (Y): HA 3.849 3.849 4.089 -0.240 RESID 46 (Y): C 176.664 176.664 177.963 -1.299 RESID 46 (Y): CA 62.251 62.251 61.733 0.519 RESID 46 (Y): CB 37.672 37.672 38.321 -0.649 RESID 46 (Y): H 8.253 8.253 8.293 -0.040 RESID 47 (Q): N 116.407 116.407 118.224 -1.817 RESID 47 (Q): HA 3.784 3.784 3.676 0.108 RESID 47 (Q): C 179.048 179.048 178.308 0.740 RESID 47 (Q): CA 58.949 58.949 59.296 -0.347 RESID 47 (Q): CB 28.181 28.181 28.466 -0.285 RESID 47 (Q): H 7.814 7.814 8.617 -0.803 RESID 48 (Q): N 119.803 119.803 119.524 0.279 RESID 48 (Q): HA 3.977 3.977 4.049 -0.072 RESID 48 (Q): C 177.741 177.741 178.104 -0.363 RESID 48 (Q): CA 58.314 58.314 58.646 -0.332 RESID 48 (Q): CB 28.328 28.328 28.476 -0.148 RESID 48 (Q): H 8.645 8.645 8.637 0.008 RESID 49 (Y): N 121.342 121.342 121.343 -0.001 RESID 49 (Y): HA 3.640 3.640 4.154 -0.514 RESID 49 (Y): C 176.021 176.021 177.586 -1.565 RESID 49 (Y): CA 62.109 62.109 61.317 0.792 RESID 49 (Y): CB 38.907 38.907 38.244 0.663 RESID 49 (Y): H 9.105 9.105 8.433 0.672 RESID 50 (M): N 115.522 115.522 118.462 -2.940 RESID 50 (M): HA 4.040 4.040 3.592 0.448 RESID 50 (M): C 179.841 179.841 178.145 1.696 RESID 50 (M): CA 56.623 56.623 58.478 -1.855 RESID 50 (M): CB 30.099 30.099 32.053 -1.954 RESID 50 (M): H 8.060 8.060 8.378 -0.318 RESID 51 (Q): N 118.942 118.942 118.707 0.235 RESID 51 (Q): HA 4.065 4.065 3.893 0.172 RESID 51 (Q): C 178.707 178.707 178.328 0.379 RESID 51 (Q): CA 58.941 58.941 59.133 -0.192 RESID 51 (Q): CB 28.489 28.489 28.337 0.152 RESID 51 (Q): H 7.830 7.830 7.914 -0.084 RESID 52 (Q): N 119.210 119.210 119.610 -0.400 RESID 52 (Q): HA 4.057 4.057 4.103 -0.046 RESID 52 (Q): C 178.738 178.738 178.571 0.167 RESID 52 (Q): CA 58.749 58.749 58.300 0.449 RESID 52 (Q): CB 28.403 28.403 28.453 -0.051 RESID 52 (Q): H 8.187 8.187 8.091 0.097 RESID 53 (L): N 121.233 121.233 121.321 -0.088 RESID 53 (L): HA 3.841 3.841 3.897 -0.056 RESID 53 (L): C 179.191 179.191 177.899 1.292 RESID 53 (L): CA 57.745 57.745 57.566 0.179 RESID 53 (L): CB 41.866 41.866 41.205 0.661 RESID 53 (L): H 8.441 8.441 8.169 0.272 RESID 54 (Y): N 118.505 118.505 119.482 -0.977 RESID 54 (Y): HA 4.318 4.318 3.857 0.461 RESID 54 (Y): C 177.535 177.535 177.454 0.081 RESID 54 (Y): CA 60.477 60.477 62.147 -1.670 RESID 54 (Y): CB 37.786 37.786 38.216 -0.430 RESID 54 (Y): H 7.819 7.819 8.121 -0.302 RESID 55 (Q): N 117.299 117.299 117.733 -0.434 RESID 55 (Q): HA 3.899 3.899 4.018 -0.119 RESID 55 (Q): C 179.041 179.041 178.533 0.508 RESID 55 (Q): CA 58.709 58.709 59.004 -0.295 RESID 55 (Q): CB 28.215 28.215 28.631 -0.416 RESID 55 (Q): H 7.735 7.735 7.714 0.021 RESID 56 (V): N 120.879 120.879 119.916 0.963 RESID 56 (V): HA 3.792 3.792 3.649 0.143 RESID 56 (V): C 178.262 178.262 178.150 0.112 RESID 56 (V): CA 65.942 65.942 66.267 -0.325 RESID 56 (V): CB 31.879 31.879 31.293 0.586 RESID 56 (V): H 8.014 8.014 7.555 0.459 RESID 57 (Q): N 120.513 120.513 119.183 1.330 RESID 57 (Q): HA 4.060 4.060 4.040 0.020 RESID 57 (Q): C 178.772 178.772 178.389 0.383 RESID 57 (Q): CA 58.616 58.616 58.269 0.347 RESID 57 (Q): CB 27.985 27.985 27.811 0.174 RESID 57 (Q): H 8.103 8.103 8.100 0.003 RESID 58 (L): N 121.244 121.244 121.360 -0.116 RESID 58 (L): HA 4.005 4.005 3.880 0.125 RESID 58 (L): C 179.134 179.134 177.899 1.235 RESID 58 (L): CA 57.506 57.506 56.812 0.694 RESID 58 (L): CB 41.803 41.803 41.068 0.736 RESID 58 (L): H 8.176 8.176 8.219 -0.043 RESID 59 (A): N 121.608 121.608 121.386 0.222 RESID 59 (A): HA 4.165 4.165 3.865 0.300 RESID 59 (A): C 180.497 180.497 179.885 0.612 RESID 59 (A): CA 54.582 54.582 55.324 -0.742 RESID 59 (A): CB 18.053 18.053 18.158 -0.105 RESID 59 (A): H 7.833 7.833 8.152 -0.319 RESID 60 (Q): N 118.335 118.335 117.072 1.263 RESID 60 (Q): HA 4.148 4.148 4.025 0.123 RESID 60 (Q): C 178.334 178.334 178.724 -0.390 RESID 60 (Q): CA 57.977 57.977 58.221 -0.244 RESID 60 (Q): CB 28.435 28.435 28.006 0.429 RESID 60 (Q): H 8.081 8.081 7.647 0.434 RESID 61 (Q): N 120.206 120.206 119.961 0.245 RESID 61 (Q): HA 4.162 4.162 4.001 0.161 RESID 61 (Q): C 178.002 178.002 178.592 -0.590 RESID 61 (Q): CA 57.905 57.905 58.763 -0.858 RESID 61 (Q): CB 28.579 28.579 28.458 0.121 RESID 61 (Q): H 8.111 8.111 8.001 0.110 RESID 62 (Q): N 118.980 118.980 118.640 0.340 RESID 62 (Q): HA 4.129 4.129 4.297 -0.168 RESID 62 (Q): C 177.624 177.624 178.318 -0.694 RESID 62 (Q): CA 57.636 57.636 58.673 -1.037 RESID 62 (Q): CB 28.636 28.636 28.651 -0.015 RESID 62 (Q): H 8.203 8.203 8.396 -0.193 RESID 63 (A): N 122.712 122.712 122.236 0.476 RESID 63 (A): HA 4.206 4.206 4.145 0.061 RESID 63 (A): C 178.922 178.922 178.809 0.113 RESID 63 (A): CA 53.896 53.896 54.468 -0.572 RESID 63 (A): CB 18.459 18.459 18.174 0.285 RESID 63 (A): H 8.004 8.004 7.756 0.248 RESID 64 (A): N 120.813 120.813 120.300 0.513 RESID 64 (A): HA 4.232 4.232 4.148 0.084 RESID 64 (A): C 178.732 178.732 178.638 0.094 RESID 64 (A): CA 53.516 53.516 54.099 -0.583 RESID 64 (A): CB 18.630 18.630 19.169 -0.540 RESID 64 (A): H 7.837 7.837 7.721 0.116 RESID 65 (L): N 119.196 119.196 118.344 0.852 RESID 65 (L): HA 4.257 4.257 4.363 -0.106 RESID 65 (L): C 178.038 178.038 177.927 0.111 RESID 65 (L): CA 55.822 55.822 56.051 -0.229 RESID 65 (L): CB 42.264 42.264 42.360 -0.096 RESID 65 (L): H 7.765 7.765 7.542 0.223 RESID 66 (Q): N 119.365 119.365 114.005 5.360 RESID 66 (Q): HA 4.275 4.275 4.010 0.265 RESID 66 (Q): C 176.120 176.120 176.073 0.047 RESID 66 (Q): CA 56.067 56.067 57.205 -1.138 RESID 66 (Q): CB 29.132 29.132 26.592 2.540 RESID 66 (Q): H 7.967 7.967 8.237 -0.270 RESID 67 (K): N 121.521 121.521 120.046 1.475 RESID 67 (K): HA 4.309 4.309 4.332 -0.023 RESID 67 (K): C 176.437 176.437 176.875 -0.438 RESID 67 (K): CA 56.389 56.389 55.154 1.235 RESID 67 (K): CB 33.041 33.041 32.703 0.338 RESID 67 (K): H 8.053 8.053 7.931 0.122 RESID 68 (Q): N 121.970 121.970 116.245 5.725 RESID 68 (Q): HA 4.339 4.339 3.953 0.386 RESID 68 (Q): C 175.120 175.120 174.134 0.986 RESID 68 (Q): CA 56.000 56.000 57.011 -1.011 RESID 68 (Q): CB 29.498 29.498 27.272 2.226 RESID 68 (Q): H 8.314 8.314 8.385 -0.071 N HA C CA CB H RESID 3 (Q): 1.823 0.040 -1.087 -1.083 0.889 0.238 RESID 4 (K): 1.632 0.059 -0.720 0.590 0.634 0.700 RESID 5 (Q): -1.384 0.062 0.438 0.299 -0.452 0.468 RESID 6 (Q): 0.319 0.016 0.706 0.497 0.485 0.136 RESID 7 (I): -0.922 -0.255 -0.389 1.914 1.139 0.648 RESID 8 (M): -1.246 0.013 -1.441 0.300 0.759 0.216 RESID 9 (A): -2.827 0.053 1.474 0.306 -0.128 -0.170 RESID 10 (A): -0.508 0.114 1.741 0.476 0.731 -0.134 RESID 11 (L): 2.111 -0.012 -0.045 0.452 -1.375 0.221 RESID 12 (N): -1.342 0.095 1.226 -1.950 -1.790 0.426 RESID 13 (S): -1.404 0.260 -0.409 -0.109 -0.150 -0.143 RESID 14 (Q): 1.698 0.017 1.008 -0.301 -0.115 -0.141 RESID 15 (T): -0.781 -0.439 0.356 1.143 -0.116 0.190 RESID 16 (A): -1.838 0.080 1.158 0.633 0.923 -0.471 RESID 17 (V): -0.626 -0.061 1.082 1.420 0.394 -0.250 RESID 18 (Q): -0.153 0.035 1.512 0.378 0.770 0.456 RESID 19 (F): -0.824 0.352 -0.402 -1.512 -2.291 0.379 RESID 20 (Q): 0.765 0.064 0.324 0.001 -0.653 -0.014 RESID 21 (Q): -0.730 0.034 0.191 0.097 -0.644 0.158 RESID 22 (Y): -1.776 -0.093 0.403 1.339 0.192 -0.057 RESID 23 (A): -0.763 0.033 0.573 0.638 0.290 -0.128 RESID 24 (A): -1.864 -0.161 0.178 0.125 -0.507 0.231 RESID 25 (Q): -1.284 -0.009 -0.446 -0.704 -0.457 -0.272 RESID 26 (Q): 0.437 -0.104 -0.082 -0.303 -0.451 -0.063 RESID 27 (Y): -3.052 0.195 -0.763 0.573 1.474 -0.330 RESID 28 (P): ----- 0.028 1.430 0.277 -1.124 ----- RESID 29 (G): -2.667 ----- -1.585 0.583 ----- 0.076 RESID 30 (N): -4.875 0.091 -1.761 -0.038 1.032 -0.437 RESID 31 (Y): 3.376 -0.305 0.256 0.942 0.886 0.666 RESID 32 (E): -0.445 0.004 0.834 0.626 0.552 0.966 RESID 33 (Q): -1.081 -0.091 0.576 -0.811 -0.103 -0.646 RESID 34 (Q): -1.947 -0.260 -1.049 0.650 -1.120 -0.526 RESID 35 (Q): -3.619 -0.332 0.063 0.001 -0.289 -0.132 RESID 36 (I): 0.084 -0.097 0.068 -0.037 0.704 -0.718 RESID 37 (L): -0.325 0.265 0.139 -0.196 -0.226 -0.296 RESID 38 (I): -0.999 -0.093 -0.560 1.134 0.728 0.214 RESID 39 (R): -1.934 -0.016 0.276 -0.393 -0.244 -0.664 RESID 40 (Q): 0.261 0.083 0.919 0.348 -0.266 0.211 RESID 41 (L): 1.433 0.021 0.059 0.362 -0.926 0.436 RESID 42 (Q): 0.544 0.251 1.368 -0.246 -0.890 0.130 RESID 43 (E): 0.523 0.131 0.740 0.089 -0.258 0.076 RESID 44 (Q): 0.194 -0.122 0.588 0.141 0.030 0.114 RESID 45 (H): 1.092 -0.012 -0.999 1.247 1.765 1.103 RESID 46 (Y): -1.278 -0.240 -1.299 0.519 -0.649 -0.040 RESID 47 (Q): -1.817 0.108 0.740 -0.347 -0.285 -0.803 RESID 48 (Q): 0.279 -0.072 -0.363 -0.332 -0.148 0.008 RESID 49 (Y): -0.001 -0.514 -1.565 0.792 0.663 0.672 RESID 50 (M): -2.940 0.448 1.696 -1.855 -1.954 -0.318 RESID 51 (Q): 0.235 0.172 0.379 -0.192 0.152 -0.084 RESID 52 (Q): -0.400 -0.046 0.167 0.449 -0.051 0.097 RESID 53 (L): -0.088 -0.056 1.292 0.179 0.661 0.272 RESID 54 (Y): -0.977 0.461 0.081 -1.670 -0.430 -0.302 RESID 55 (Q): -0.434 -0.119 0.508 -0.295 -0.416 0.021 RESID 56 (V): 0.963 0.143 0.112 -0.325 0.586 0.459 RESID 57 (Q): 1.330 0.020 0.383 0.347 0.174 0.003 RESID 58 (L): -0.116 0.125 1.235 0.694 0.736 -0.043 RESID 59 (A): 0.222 0.300 0.612 -0.742 -0.105 -0.319 RESID 60 (Q): 1.263 0.123 -0.390 -0.244 0.429 0.434 RESID 61 (Q): 0.245 0.161 -0.590 -0.858 0.121 0.110 RESID 62 (Q): 0.340 -0.168 -0.694 -1.037 -0.015 -0.193 RESID 63 (A): 0.476 0.061 0.113 -0.572 0.285 0.248 RESID 64 (A): 0.513 0.084 0.094 -0.583 -0.540 0.116 RESID 65 (L): 0.852 -0.106 0.111 -0.229 -0.096 0.223 RESID 66 (Q): 5.360 0.265 0.047 -1.138 2.540 -0.270 RESID 67 (K): 1.475 -0.023 -0.438 1.235 0.338 0.122 RESID 68 (Q): 5.725 0.386 0.986 -1.011 2.226 -0.071 DATA CS_STAT_INFO N RMS: 1.789 ppm Count: 65 Average Difference: 0.211 +/- 1.791 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 68 Average Difference: -0.033 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 67 Average Difference: -0.145 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 67 Average Difference: -0.012 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 66 Average Difference: -0.082 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 65 Average Difference: -0.049 +/- 0.383 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 3.930 0.517 RESID 2 (Q): C 176.144 176.144 176.023 0.121 RESID 2 (Q): CA 56.209 56.209 56.798 -0.589 RESID 2 (Q): CB 29.459 29.459 28.181 1.278 RESID 3 (Q): N 122.052 122.052 119.381 2.671 RESID 3 (Q): HA 4.323 4.323 4.290 0.033 RESID 3 (Q): C 176.988 176.988 178.176 -1.188 RESID 3 (Q): CA 57.403 57.403 58.032 -0.630 RESID 3 (Q): CB 29.239 29.239 28.312 0.927 RESID 3 (Q): H 8.780 8.780 8.784 -0.004 RESID 4 (K): N 121.855 121.855 119.542 2.313 RESID 4 (K): HA 4.004 4.004 4.074 -0.070 RESID 4 (K): C 177.638 177.638 178.342 -0.704 RESID 4 (K): CA 60.239 60.239 59.128 1.111 RESID 4 (K): CB 32.699 32.699 31.985 0.714 RESID 4 (K): H 8.528 8.528 8.329 0.199 RESID 5 (Q): N 116.397 116.397 118.286 -1.889 RESID 5 (Q): HA 3.941 3.941 3.929 0.012 RESID 5 (Q): C 178.761 178.761 178.484 0.277 RESID 5 (Q): CA 59.349 59.349 58.639 0.710 RESID 5 (Q): CB 27.950 27.950 28.082 -0.132 RESID 5 (Q): H 8.223 8.223 7.872 0.351 RESID 6 (Q): N 119.262 119.262 118.309 0.953 RESID 6 (Q): HA 4.128 4.128 4.097 0.031 RESID 6 (Q): C 179.018 179.018 178.194 0.824 RESID 6 (Q): CA 59.089 59.089 58.942 0.147 RESID 6 (Q): CB 28.710 28.710 28.007 0.703 RESID 6 (Q): H 7.848 7.848 7.924 -0.076 RESID 7 (I): N 121.296 121.296 120.930 0.366 RESID 7 (I): HA 3.583 3.583 3.836 -0.253 RESID 7 (I): C 177.833 177.833 178.147 -0.314 RESID 7 (I): CA 65.129 65.129 62.973 2.156 RESID 7 (I): CB 38.206 38.206 37.033 1.173 RESID 7 (I): H 8.095 8.095 7.217 0.878 RESID 8 (M): N 117.603 117.603 118.725 -1.122 RESID 8 (M): HA 3.985 3.985 4.002 -0.017 RESID 8 (M): C 177.355 177.355 178.888 -1.533 RESID 8 (M): CA 59.932 59.932 59.593 0.339 RESID 8 (M): CB 32.721 32.721 31.962 0.759 RESID 8 (M): H 8.672 8.672 8.229 0.443 RESID 9 (A): N 118.774 118.774 121.613 -2.839 RESID 9 (A): HA 4.046 4.046 4.056 -0.010 RESID 9 (A): C 180.546 180.546 179.218 1.328 RESID 9 (A): CA 55.385 55.385 55.114 0.271 RESID 9 (A): CB 17.898 17.898 17.918 -0.020 RESID 9 (A): H 7.795 7.795 8.353 -0.558 RESID 10 (A): N 120.854 120.854 122.007 -1.153 RESID 10 (A): HA 4.205 4.205 4.131 0.074 RESID 10 (A): C 181.200 181.200 179.361 1.839 RESID 10 (A): CA 55.012 55.012 54.516 0.496 RESID 10 (A): CB 19.261 19.261 18.520 0.741 RESID 10 (A): H 7.438 7.438 7.723 -0.285 RESID 11 (L): N 120.775 120.775 118.743 2.032 RESID 11 (L): HA 3.748 3.748 3.754 -0.006 RESID 11 (L): C 179.041 179.041 179.379 -0.338 RESID 11 (L): CA 58.346 58.346 57.906 0.440 RESID 11 (L): CB 39.977 39.977 41.089 -1.112 RESID 11 (L): H 8.757 8.757 8.666 0.091 RESID 12 (N): N 116.313 116.313 118.223 -1.910 RESID 12 (N): HA 4.564 4.564 4.489 0.075 RESID 12 (N): C 178.900 178.900 177.694 1.206 RESID 12 (N): CA 54.065 54.065 56.502 -2.437 RESID 12 (N): CB 36.993 36.993 38.388 -1.395 RESID 12 (N): H 8.850 8.850 8.353 0.497 RESID 13 (S): N 114.747 114.747 115.204 -0.457 RESID 13 (S): HA 4.370 4.370 4.178 0.192 RESID 13 (S): C 176.515 176.515 176.484 0.031 RESID 13 (S): CA 61.141 61.141 61.655 -0.514 RESID 13 (S): CB 63.044 63.044 63.107 -0.063 RESID 13 (S): H 7.672 7.672 7.880 -0.208 RESID 14 (Q): N 119.954 119.954 117.730 2.224 RESID 14 (Q): HA 4.218 4.218 4.309 -0.091 RESID 14 (Q): C 178.208 178.208 176.964 1.244 RESID 14 (Q): CA 57.749 57.749 57.987 -0.238 RESID 14 (Q): CB 28.700 28.700 29.147 -0.447 RESID 14 (Q): H 7.573 7.573 7.683 -0.110 RESID 15 (T): N 107.493 107.493 108.734 -1.241 RESID 15 (T): HA 3.899 3.899 4.349 -0.450 RESID 15 (T): C 174.683 174.683 174.859 -0.176 RESID 15 (T): CA 61.551 61.551 61.305 0.246 RESID 15 (T): CB 69.226 69.226 69.700 -0.474 RESID 15 (T): H 7.741 7.741 7.462 0.279 RESID 16 (A): N 124.034 124.034 126.493 -2.459 RESID 16 (A): HA 4.135 4.135 4.017 0.118 RESID 16 (A): C 179.899 179.899 178.562 1.337 RESID 16 (A): CA 56.207 56.207 55.797 0.410 RESID 16 (A): CB 18.724 18.724 17.798 0.926 RESID 16 (A): H 6.873 6.873 7.656 -0.783 RESID 17 (V): N 117.150 117.150 118.060 -0.910 RESID 17 (V): HA 3.714 3.714 3.696 0.018 RESID 17 (V): C 178.537 178.537 177.355 1.182 RESID 17 (V): CA 66.508 66.508 65.303 1.205 RESID 17 (V): CB 31.693 31.693 31.575 0.118 RESID 17 (V): H 8.162 8.162 8.363 -0.201 RESID 18 (Q): N 119.489 119.489 119.879 -0.390 RESID 18 (Q): HA 4.057 4.057 4.029 0.028 RESID 18 (Q): C 180.429 180.429 178.883 1.546 RESID 18 (Q): CA 59.699 59.699 59.241 0.458 RESID 18 (Q): CB 29.186 29.186 28.450 0.736 RESID 18 (Q): H 8.451 8.451 7.926 0.525 RESID 19 (F): N 117.940 117.940 118.978 -1.038 RESID 19 (F): HA 4.830 4.830 4.438 0.392 RESID 19 (F): C 177.858 177.858 178.320 -0.462 RESID 19 (F): CA 57.029 57.029 58.708 -1.679 RESID 19 (F): CB 35.905 35.905 38.119 -2.214 RESID 19 (F): H 8.924 8.924 8.820 0.104 RESID 20 (Q): N 120.297 120.297 119.326 0.971 RESID 20 (Q): HA 4.106 4.106 3.969 0.137 RESID 20 (Q): C 178.986 178.986 178.680 0.306 RESID 20 (Q): CA 59.563 59.563 59.709 -0.146 RESID 20 (Q): CB 27.895 27.895 28.573 -0.678 RESID 20 (Q): H 8.264 8.264 8.292 -0.028 RESID 21 (Q): N 118.595 118.595 118.893 -0.298 RESID 21 (Q): HA 4.082 4.082 4.109 -0.027 RESID 21 (Q): C 178.806 178.806 178.558 0.248 RESID 21 (Q): CA 59.170 59.170 58.560 0.610 RESID 21 (Q): CB 28.196 28.196 28.508 -0.312 RESID 21 (Q): H 8.527 8.527 8.399 0.128 RESID 22 (Y): N 119.594 119.594 121.424 -1.830 RESID 22 (Y): HA 4.247 4.247 4.134 0.113 RESID 22 (Y): C 177.789 177.789 177.077 0.712 RESID 22 (Y): CA 61.712 61.712 60.937 0.775 RESID 22 (Y): CB 38.724 38.724 38.284 0.440 RESID 22 (Y): H 7.843 7.843 8.287 -0.444 RESID 23 (A): N 120.663 120.663 121.131 -0.468 RESID 23 (A): HA 3.857 3.857 3.819 0.038 RESID 23 (A): C 179.319 179.319 178.857 0.462 RESID 23 (A): CA 55.589 55.589 54.956 0.633 RESID 23 (A): CB 18.482 18.482 18.199 0.283 RESID 23 (A): H 8.612 8.612 8.702 -0.090 RESID 24 (A): N 119.002 119.002 121.112 -2.110 RESID 24 (A): HA 3.938 3.938 4.102 -0.164 RESID 24 (A): C 178.987 178.987 179.111 -0.124 RESID 24 (A): CA 54.317 54.317 54.490 -0.173 RESID 24 (A): CB 17.891 17.891 18.826 -0.935 RESID 24 (A): H 8.168 8.168 8.149 0.019 RESID 25 (Q): N 115.599 115.599 116.439 -0.840 RESID 25 (Q): HA 4.004 4.004 4.055 -0.051 RESID 25 (Q): C 177.818 177.818 177.852 -0.034 RESID 25 (Q): CA 57.454 57.454 57.906 -0.452 RESID 25 (Q): CB 28.455 28.455 28.665 -0.210 RESID 25 (Q): H 7.300 7.300 7.736 -0.436 RESID 26 (Q): N 116.989 116.989 117.490 -0.501 RESID 26 (Q): HA 3.704 3.704 3.893 -0.189 RESID 26 (Q): C 175.979 175.979 175.794 0.185 RESID 26 (Q): CA 56.788 56.788 56.790 -0.002 RESID 26 (Q): CB 29.080 29.080 29.637 -0.557 RESID 26 (Q): H 7.401 7.401 7.535 -0.134 RESID 27 (Y): N 114.712 114.712 118.086 -3.374 RESID 27 (Y): HA 5.078 5.078 4.879 0.199 RESID 27 (Y): C 172.931 172.931 173.685 -0.754 RESID 27 (Y): CA 55.167 55.167 54.792 0.375 RESID 27 (Y): CB 39.660 39.660 38.452 1.208 RESID 27 (Y): H 7.675 7.675 8.056 -0.381 RESID 28 (P): HA 4.362 4.362 4.403 -0.041 RESID 28 (P): C 179.333 179.333 177.825 1.508 RESID 28 (P): CA 64.394 64.394 64.081 0.313 RESID 28 (P): CB 31.254 31.254 32.392 -1.138 RESID 29 (G): N 110.091 110.091 112.809 -2.718 RESID 29 (G): C 173.218 173.218 174.785 -1.567 RESID 29 (G): CA 45.912 45.912 45.355 0.557 RESID 29 (G): H 8.826 8.826 8.759 0.067 RESID 30 (N): N 118.603 118.603 122.417 -3.814 RESID 30 (N): HA 4.999 4.999 4.969 0.030 RESID 30 (N): C 173.977 173.977 175.098 -1.121 RESID 30 (N): CA 51.185 51.185 51.482 -0.297 RESID 30 (N): CB 38.426 38.426 37.625 0.801 RESID 30 (N): H 7.293 7.293 7.696 -0.403 RESID 31 (Y): N 125.240 125.240 126.777 -1.537 RESID 31 (Y): HA 3.898 3.898 4.057 -0.159 RESID 31 (Y): C 177.343 177.343 176.936 0.407 RESID 31 (Y): CA 61.811 61.811 62.705 -0.894 RESID 31 (Y): CB 38.357 38.357 38.755 -0.398 RESID 31 (Y): H 8.509 8.509 7.914 0.595 RESID 32 (E): N 118.993 118.993 117.938 1.055 RESID 32 (E): HA 3.900 3.900 3.785 0.115 RESID 32 (E): C 179.549 179.549 178.715 0.834 RESID 32 (E): CA 60.112 60.112 60.034 0.078 RESID 32 (E): CB 29.168 29.168 28.866 0.302 RESID 32 (E): H 8.714 8.714 8.746 -0.032 RESID 33 (Q): N 117.037 117.037 117.883 -0.846 RESID 33 (Q): HA 3.733 3.733 3.819 -0.086 RESID 33 (Q): C 179.119 179.119 178.546 0.573 RESID 33 (Q): CA 57.702 57.702 58.416 -0.714 RESID 33 (Q): CB 27.626 27.626 27.684 -0.058 RESID 33 (Q): H 7.536 7.536 8.319 -0.783 RESID 34 (Q): N 117.723 117.723 119.681 -1.958 RESID 34 (Q): HA 3.811 3.811 3.982 -0.171 RESID 34 (Q): C 177.634 177.634 178.510 -0.876 RESID 34 (Q): CA 60.165 60.165 59.325 0.840 RESID 34 (Q): CB 27.501 27.501 28.534 -1.033 RESID 34 (Q): H 7.968 7.968 8.342 -0.374 RESID 35 (Q): N 115.293 115.293 118.861 -3.568 RESID 35 (Q): HA 3.791 3.791 3.933 -0.142 RESID 35 (Q): C 178.757 178.757 178.587 0.170 RESID 35 (Q): CA 58.610 58.610 58.464 0.146 RESID 35 (Q): CB 28.205 28.205 28.174 0.031 RESID 35 (Q): H 7.870 7.870 7.946 -0.076 RESID 36 (I): N 120.769 120.769 120.452 0.317 RESID 36 (I): HA 3.564 3.564 3.609 -0.045 RESID 36 (I): C 178.273 178.273 178.112 0.161 RESID 36 (I): CA 65.236 65.236 65.234 0.002 RESID 36 (I): CB 38.373 38.373 37.612 0.761 RESID 36 (I): H 7.503 7.503 8.072 -0.569 RESID 37 (L): N 121.056 121.056 121.232 -0.176 RESID 37 (L): HA 4.309 4.309 4.031 0.278 RESID 37 (L): C 178.348 178.348 178.229 0.119 RESID 37 (L): CA 57.734 57.734 57.825 -0.091 RESID 37 (L): CB 41.516 41.516 41.678 -0.162 RESID 37 (L): H 7.678 7.678 7.717 -0.039 RESID 38 (I): N 119.334 119.334 119.893 -0.559 RESID 38 (I): HA 3.341 3.341 3.442 -0.101 RESID 38 (I): C 177.371 177.371 177.985 -0.614 RESID 38 (I): CA 67.085 67.085 65.696 1.389 RESID 38 (I): CB 38.349 38.349 37.522 0.827 RESID 38 (I): H 8.702 8.702 8.302 0.400 RESID 39 (R): N 117.798 117.798 119.488 -1.690 RESID 39 (R): HA 4.215 4.215 3.949 0.266 RESID 39 (R): C 179.555 179.555 178.989 0.566 RESID 39 (R): CA 59.459 59.459 59.969 -0.510 RESID 39 (R): CB 29.752 29.752 29.850 -0.098 RESID 39 (R): H 7.739 7.739 8.279 -0.540 RESID 40 (Q): N 119.432 119.432 118.703 0.729 RESID 40 (Q): HA 4.137 4.137 4.093 0.044 RESID 40 (Q): C 179.522 179.522 178.504 1.018 RESID 40 (Q): CA 59.260 59.260 58.439 0.821 RESID 40 (Q): CB 28.358 28.358 28.330 0.028 RESID 40 (Q): H 7.811 7.811 7.897 -0.086 RESID 41 (L): N 121.592 121.592 120.886 0.706 RESID 41 (L): HA 3.687 3.687 3.792 -0.105 RESID 41 (L): C 178.974 178.974 179.001 -0.027 RESID 41 (L): CA 57.963 57.963 57.430 0.533 RESID 41 (L): CB 39.852 39.852 40.747 -0.895 RESID 41 (L): H 8.648 8.648 8.257 0.391 RESID 42 (Q): N 119.054 119.054 118.987 0.067 RESID 42 (Q): HA 4.544 4.544 4.251 0.293 RESID 42 (Q): C 180.176 180.176 178.836 1.340 RESID 42 (Q): CA 59.234 59.234 59.570 -0.336 RESID 42 (Q): CB 27.920 27.920 28.747 -0.827 RESID 42 (Q): H 8.641 8.641 8.595 0.046 RESID 43 (E): N 121.517 121.517 120.772 0.745 RESID 43 (E): HA 4.236 4.236 4.076 0.160 RESID 43 (E): C 179.721 179.721 179.043 0.678 RESID 43 (E): CA 59.667 59.667 59.628 0.039 RESID 43 (E): CB 29.258 29.258 29.489 -0.231 RESID 43 (E): H 8.111 8.111 8.087 0.024 RESID 44 (Q): N 119.240 119.240 118.486 0.754 RESID 44 (Q): HA 4.116 4.116 4.027 0.089 RESID 44 (Q): C 179.012 179.012 178.310 0.702 RESID 44 (Q): CA 59.149 59.149 59.202 -0.053 RESID 44 (Q): CB 28.854 28.854 28.814 0.040 RESID 44 (Q): H 8.372 8.372 8.189 0.183 RESID 45 (H): N 121.705 121.705 120.786 0.919 RESID 45 (H): HA 4.280 4.280 4.273 0.007 RESID 45 (H): C 176.395 176.395 177.247 -0.852 RESID 45 (H): CA 60.359 60.359 59.150 1.209 RESID 45 (H): CB 32.325 32.325 30.582 1.743 RESID 45 (H): H 9.472 9.472 8.465 1.007 RESID 46 (Y): N 119.039 119.039 120.241 -1.202 RESID 46 (Y): HA 3.849 3.849 3.995 -0.146 RESID 46 (Y): C 176.664 176.664 178.056 -1.392 RESID 46 (Y): CA 62.251 62.251 62.085 0.166 RESID 46 (Y): CB 37.672 37.672 38.360 -0.688 RESID 46 (Y): H 8.253 8.253 8.697 -0.444 RESID 47 (Q): N 116.407 116.407 117.870 -1.463 RESID 47 (Q): HA 3.784 3.784 3.784 -0.000 RESID 47 (Q): C 179.048 179.048 178.357 0.691 RESID 47 (Q): CA 58.949 58.949 59.212 -0.263 RESID 47 (Q): CB 28.181 28.181 28.527 -0.346 RESID 47 (Q): H 7.814 7.814 8.216 -0.402 RESID 48 (Q): N 119.803 119.803 119.860 -0.057 RESID 48 (Q): HA 3.977 3.977 4.081 -0.104 RESID 48 (Q): C 177.741 177.741 178.214 -0.473 RESID 48 (Q): CA 58.314 58.314 58.309 0.005 RESID 48 (Q): CB 28.328 28.328 28.357 -0.029 RESID 48 (Q): H 8.645 8.645 8.366 0.279 RESID 49 (Y): N 121.342 121.342 121.897 -0.555 RESID 49 (Y): HA 3.640 3.640 4.183 -0.543 RESID 49 (Y): C 176.021 176.021 177.307 -1.286 RESID 49 (Y): CA 62.109 62.109 61.707 0.402 RESID 49 (Y): CB 38.907 38.907 38.214 0.693 RESID 49 (Y): H 9.105 9.105 8.837 0.268 RESID 50 (M): N 115.522 115.522 118.547 -3.025 RESID 50 (M): HA 4.040 4.040 3.734 0.306 RESID 50 (M): C 179.841 179.841 178.174 1.667 RESID 50 (M): CA 56.623 56.623 56.728 -0.105 RESID 50 (M): CB 30.099 30.099 31.556 -1.457 RESID 50 (M): H 8.060 8.060 8.223 -0.163 RESID 51 (Q): N 118.942 118.942 118.923 0.019 RESID 51 (Q): HA 4.065 4.065 3.907 0.158 RESID 51 (Q): C 178.707 178.707 178.314 0.393 RESID 51 (Q): CA 58.941 58.941 58.968 -0.027 RESID 51 (Q): CB 28.489 28.489 28.188 0.301 RESID 51 (Q): H 7.830 7.830 8.155 -0.325 RESID 52 (Q): N 119.210 119.210 119.842 -0.632 RESID 52 (Q): HA 4.057 4.057 4.032 0.025 RESID 52 (Q): C 178.738 178.738 178.480 0.258 RESID 52 (Q): CA 58.749 58.749 58.537 0.212 RESID 52 (Q): CB 28.403 28.403 28.820 -0.416 RESID 52 (Q): H 8.187 8.187 8.160 0.027 RESID 53 (L): N 121.233 121.233 121.080 0.153 RESID 53 (L): HA 3.841 3.841 3.829 0.012 RESID 53 (L): C 179.191 179.191 178.068 1.123 RESID 53 (L): CA 57.745 57.745 57.688 0.057 RESID 53 (L): CB 41.866 41.866 41.282 0.584 RESID 53 (L): H 8.441 8.441 8.150 0.291 RESID 54 (Y): N 118.505 118.505 119.335 -0.830 RESID 54 (Y): HA 4.318 4.318 3.912 0.406 RESID 54 (Y): C 177.535 177.535 177.561 -0.026 RESID 54 (Y): CA 60.477 60.477 62.165 -1.688 RESID 54 (Y): CB 37.786 37.786 38.399 -0.613 RESID 54 (Y): H 7.819 7.819 8.452 -0.633 RESID 55 (Q): N 117.299 117.299 117.820 -0.521 RESID 55 (Q): HA 3.899 3.899 4.067 -0.168 RESID 55 (Q): C 179.041 179.041 178.499 0.542 RESID 55 (Q): CA 58.709 58.709 58.941 -0.233 RESID 55 (Q): CB 28.215 28.215 28.735 -0.520 RESID 55 (Q): H 7.735 7.735 7.676 0.059 RESID 56 (V): N 120.879 120.879 120.142 0.737 RESID 56 (V): HA 3.792 3.792 3.666 0.126 RESID 56 (V): C 178.262 178.262 178.099 0.163 RESID 56 (V): CA 65.942 65.942 66.234 -0.292 RESID 56 (V): CB 31.879 31.879 31.297 0.582 RESID 56 (V): H 8.014 8.014 7.693 0.321 RESID 57 (Q): N 120.513 120.513 120.074 0.439 RESID 57 (Q): HA 4.060 4.060 3.997 0.063 RESID 57 (Q): C 178.772 178.772 178.258 0.514 RESID 57 (Q): CA 58.616 58.616 58.302 0.314 RESID 57 (Q): CB 27.985 27.985 27.620 0.365 RESID 57 (Q): H 8.103 8.103 8.365 -0.262 RESID 58 (L): N 121.244 121.244 121.451 -0.207 RESID 58 (L): HA 4.005 4.005 3.927 0.078 RESID 58 (L): C 179.134 179.134 178.162 0.972 RESID 58 (L): CA 57.506 57.506 57.343 0.163 RESID 58 (L): CB 41.803 41.803 41.193 0.610 RESID 58 (L): H 8.176 8.176 7.920 0.256 RESID 59 (A): N 121.608 121.608 121.386 0.222 RESID 59 (A): HA 4.165 4.165 3.916 0.249 RESID 59 (A): C 180.497 180.497 179.887 0.610 RESID 59 (A): CA 54.582 54.582 55.318 -0.736 RESID 59 (A): CB 18.053 18.053 18.052 0.001 RESID 59 (A): H 7.833 7.833 8.034 -0.201 RESID 60 (Q): N 118.335 118.335 117.777 0.558 RESID 60 (Q): HA 4.148 4.148 3.971 0.177 RESID 60 (Q): C 178.334 178.334 178.911 -0.577 RESID 60 (Q): CA 57.977 57.977 58.398 -0.421 RESID 60 (Q): CB 28.435 28.435 28.153 0.282 RESID 60 (Q): H 8.081 8.081 7.979 0.102 RESID 61 (Q): N 120.206 120.206 119.889 0.317 RESID 61 (Q): HA 4.162 4.162 4.021 0.141 RESID 61 (Q): C 178.002 178.002 178.641 -0.639 RESID 61 (Q): CA 57.905 57.905 58.533 -0.628 RESID 61 (Q): CB 28.579 28.579 28.250 0.330 RESID 61 (Q): H 8.111 8.111 8.166 -0.055 RESID 62 (Q): N 118.980 118.980 119.600 -0.620 RESID 62 (Q): HA 4.129 4.129 4.054 0.075 RESID 62 (Q): C 177.624 177.624 178.218 -0.594 RESID 62 (Q): CA 57.636 57.636 58.849 -1.213 RESID 62 (Q): CB 28.636 28.636 28.873 -0.237 RESID 62 (Q): H 8.203 8.203 8.541 -0.338 RESID 63 (A): N 122.712 122.712 121.867 0.845 RESID 63 (A): HA 4.206 4.206 4.167 0.039 RESID 63 (A): C 178.922 178.922 178.706 0.216 RESID 63 (A): CA 53.896 53.896 54.361 -0.465 RESID 63 (A): CB 18.459 18.459 18.189 0.270 RESID 63 (A): H 8.004 8.004 7.955 0.049 RESID 64 (A): N 120.813 120.813 120.944 -0.131 RESID 64 (A): HA 4.232 4.232 4.152 0.080 RESID 64 (A): C 178.732 178.732 178.800 -0.068 RESID 64 (A): CA 53.516 53.516 54.068 -0.552 RESID 64 (A): CB 18.630 18.630 19.159 -0.529 RESID 64 (A): H 7.837 7.837 7.727 0.110 RESID 65 (L): N 119.196 119.196 119.382 -0.186 RESID 65 (L): HA 4.257 4.257 4.209 0.048 RESID 65 (L): C 178.038 178.038 177.813 0.225 RESID 65 (L): CA 55.822 55.822 56.337 -0.515 RESID 65 (L): CB 42.264 42.264 42.174 0.090 RESID 65 (L): H 7.765 7.765 7.854 -0.089 RESID 66 (Q): N 119.365 119.365 115.335 4.030 RESID 66 (Q): HA 4.275 4.275 3.856 0.419 RESID 66 (Q): C 176.120 176.120 174.966 1.154 RESID 66 (Q): CA 56.067 56.067 56.842 -0.775 RESID 66 (Q): CB 29.132 29.132 26.703 2.429 RESID 66 (Q): H 7.967 7.967 8.354 -0.387 RESID 67 (K): N 121.521 121.521 119.449 2.072 RESID 67 (K): HA 4.309 4.309 4.575 -0.266 RESID 67 (K): C 176.437 176.437 176.093 0.344 RESID 67 (K): CA 56.389 56.389 56.212 0.177 RESID 67 (K): CB 33.041 33.041 32.961 0.080 RESID 67 (K): H 8.053 8.053 8.336 -0.283 RESID 68 (Q): N 121.970 121.970 119.903 2.067 RESID 68 (Q): HA 4.339 4.339 4.470 -0.131 RESID 68 (Q): C 175.120 175.120 174.743 0.377 RESID 68 (Q): CA 56.000 56.000 55.810 0.190 RESID 68 (Q): CB 29.498 29.498 28.712 0.785 RESID 68 (Q): H 8.314 8.314 8.382 -0.068 N HA C CA CB H RESID 3 (Q): 2.671 0.033 -1.188 -0.630 0.927 -0.004 RESID 4 (K): 2.313 -0.070 -0.704 1.111 0.714 0.199 RESID 5 (Q): -1.889 0.012 0.277 0.710 -0.132 0.351 RESID 6 (Q): 0.953 0.031 0.824 0.147 0.703 -0.076 RESID 7 (I): 0.366 -0.253 -0.314 2.156 1.173 0.878 RESID 8 (M): -1.122 -0.017 -1.533 0.339 0.759 0.443 RESID 9 (A): -2.839 -0.010 1.328 0.271 -0.020 -0.558 RESID 10 (A): -1.153 0.074 1.839 0.496 0.741 -0.285 RESID 11 (L): 2.032 -0.006 -0.338 0.440 -1.112 0.091 RESID 12 (N): -1.910 0.075 1.206 -2.437 -1.395 0.497 RESID 13 (S): -0.457 0.192 0.031 -0.514 -0.063 -0.208 RESID 14 (Q): 2.224 -0.091 1.244 -0.238 -0.447 -0.110 RESID 15 (T): -1.241 -0.450 -0.176 0.246 -0.474 0.279 RESID 16 (A): -2.459 0.118 1.337 0.410 0.926 -0.783 RESID 17 (V): -0.910 0.018 1.182 1.205 0.118 -0.201 RESID 18 (Q): -0.390 0.028 1.546 0.458 0.736 0.525 RESID 19 (F): -1.038 0.392 -0.462 -1.679 -2.214 0.104 RESID 20 (Q): 0.971 0.137 0.306 -0.146 -0.678 -0.028 RESID 21 (Q): -0.298 -0.027 0.248 0.610 -0.312 0.128 RESID 22 (Y): -1.830 0.113 0.712 0.775 0.440 -0.444 RESID 23 (A): -0.468 0.038 0.462 0.633 0.283 -0.090 RESID 24 (A): -2.110 -0.164 -0.124 -0.173 -0.935 0.019 RESID 25 (Q): -0.840 -0.051 -0.034 -0.452 -0.210 -0.436 RESID 26 (Q): -0.501 -0.189 0.185 -0.002 -0.557 -0.134 RESID 27 (Y): -3.374 0.199 -0.754 0.375 1.208 -0.381 RESID 28 (P): ----- -0.041 1.508 0.313 -1.138 ----- RESID 29 (G): -2.718 ----- -1.567 0.557 ----- 0.067 RESID 30 (N): -3.814 0.030 -1.121 -0.297 0.801 -0.403 RESID 31 (Y): -1.537 -0.159 0.407 -0.894 -0.398 0.595 RESID 32 (E): 1.055 0.115 0.834 0.078 0.302 -0.032 RESID 33 (Q): -0.846 -0.086 0.573 -0.714 -0.058 -0.783 RESID 34 (Q): -1.958 -0.171 -0.876 0.840 -1.033 -0.374 RESID 35 (Q): -3.568 -0.142 0.170 0.146 0.031 -0.076 RESID 36 (I): 0.317 -0.045 0.161 0.002 0.761 -0.569 RESID 37 (L): -0.176 0.278 0.119 -0.091 -0.162 -0.039 RESID 38 (I): -0.559 -0.101 -0.614 1.389 0.827 0.400 RESID 39 (R): -1.690 0.266 0.566 -0.510 -0.098 -0.540 RESID 40 (Q): 0.729 0.044 1.018 0.821 0.028 -0.086 RESID 41 (L): 0.706 -0.105 -0.027 0.533 -0.895 0.391 RESID 42 (Q): 0.067 0.293 1.340 -0.336 -0.827 0.046 RESID 43 (E): 0.745 0.160 0.678 0.039 -0.231 0.024 RESID 44 (Q): 0.754 0.089 0.702 -0.053 0.040 0.183 RESID 45 (H): 0.919 0.007 -0.852 1.209 1.743 1.007 RESID 46 (Y): -1.202 -0.146 -1.392 0.166 -0.688 -0.444 RESID 47 (Q): -1.463 -0.000 0.691 -0.263 -0.346 -0.402 RESID 48 (Q): -0.057 -0.104 -0.473 0.005 -0.029 0.279 RESID 49 (Y): -0.555 -0.543 -1.286 0.402 0.693 0.268 RESID 50 (M): -3.025 0.306 1.667 -0.105 -1.457 -0.163 RESID 51 (Q): 0.019 0.158 0.393 -0.027 0.301 -0.325 RESID 52 (Q): -0.632 0.025 0.258 0.212 -0.416 0.027 RESID 53 (L): 0.153 0.012 1.123 0.057 0.584 0.291 RESID 54 (Y): -0.830 0.406 -0.026 -1.688 -0.613 -0.633 RESID 55 (Q): -0.521 -0.168 0.542 -0.233 -0.520 0.059 RESID 56 (V): 0.737 0.126 0.163 -0.292 0.582 0.321 RESID 57 (Q): 0.439 0.063 0.514 0.314 0.365 -0.262 RESID 58 (L): -0.207 0.078 0.972 0.163 0.610 0.256 RESID 59 (A): 0.222 0.249 0.610 -0.736 0.001 -0.201 RESID 60 (Q): 0.558 0.177 -0.577 -0.421 0.282 0.102 RESID 61 (Q): 0.317 0.141 -0.639 -0.628 0.330 -0.055 RESID 62 (Q): -0.620 0.075 -0.594 -1.213 -0.237 -0.338 RESID 63 (A): 0.845 0.039 0.216 -0.465 0.270 0.049 RESID 64 (A): -0.131 0.080 -0.068 -0.552 -0.529 0.110 RESID 65 (L): -0.186 0.048 0.225 -0.515 0.090 -0.089 RESID 66 (Q): 4.030 0.419 1.154 -0.775 2.429 -0.387 RESID 67 (K): 2.072 -0.266 0.344 0.177 0.080 -0.283 RESID 68 (Q): 2.067 -0.131 0.377 0.190 0.785 -0.068 DATA CS_STAT_INFO N RMS: 1.580 ppm Count: 65 Average Difference: 0.351 +/- 1.553 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 68 Average Difference: -0.041 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 67 Average Difference: -0.215 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 0.725 ppm Count: 67 Average Difference: -0.005 +/- 0.731 ppm DATA CS_STAT_INFO CB RMS: 0.788 ppm Count: 66 Average Difference: -0.056 +/- 0.792 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 65 Average Difference: 0.035 +/- 0.362 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.154 0.293 RESID 2 (Q): C 176.144 176.144 177.303 -1.159 RESID 2 (Q): CA 56.209 56.209 58.092 -1.883 RESID 2 (Q): CB 29.459 29.459 27.923 1.536 RESID 3 (Q): N 122.052 122.052 120.428 1.624 RESID 3 (Q): HA 4.323 4.323 4.097 0.226 RESID 3 (Q): C 176.988 176.988 177.831 -0.843 RESID 3 (Q): CA 57.403 57.403 58.693 -1.290 RESID 3 (Q): CB 29.239 29.239 27.683 1.556 RESID 3 (Q): H 8.780 8.780 8.607 0.173 RESID 4 (K): N 121.855 121.855 120.532 1.323 RESID 4 (K): HA 4.004 4.004 3.991 0.013 RESID 4 (K): C 177.638 177.638 178.384 -0.746 RESID 4 (K): CA 60.239 60.239 59.328 0.911 RESID 4 (K): CB 32.699 32.699 32.154 0.545 RESID 4 (K): H 8.528 8.528 7.806 0.722 RESID 5 (Q): N 116.397 116.397 117.670 -1.273 RESID 5 (Q): HA 3.941 3.941 3.877 0.064 RESID 5 (Q): C 178.761 178.761 178.376 0.385 RESID 5 (Q): CA 59.349 59.349 59.095 0.254 RESID 5 (Q): CB 27.950 27.950 28.443 -0.493 RESID 5 (Q): H 8.223 8.223 7.957 0.266 RESID 6 (Q): N 119.262 119.262 118.731 0.531 RESID 6 (Q): HA 4.128 4.128 4.113 0.015 RESID 6 (Q): C 179.018 179.018 178.291 0.727 RESID 6 (Q): CA 59.089 59.089 58.477 0.612 RESID 6 (Q): CB 28.710 28.710 28.082 0.628 RESID 6 (Q): H 7.848 7.848 7.755 0.093 RESID 7 (I): N 121.296 121.296 121.653 -0.357 RESID 7 (I): HA 3.583 3.583 3.801 -0.218 RESID 7 (I): C 177.833 177.833 178.090 -0.257 RESID 7 (I): CA 65.129 65.129 63.176 1.953 RESID 7 (I): CB 38.206 38.206 37.082 1.124 RESID 7 (I): H 8.095 8.095 7.308 0.787 RESID 8 (M): N 117.603 117.603 118.639 -1.036 RESID 8 (M): HA 3.985 3.985 4.023 -0.038 RESID 8 (M): C 177.355 177.355 178.818 -1.463 RESID 8 (M): CA 59.932 59.932 59.608 0.324 RESID 8 (M): CB 32.721 32.721 31.936 0.785 RESID 8 (M): H 8.672 8.672 8.373 0.299 RESID 9 (A): N 118.774 118.774 121.700 -2.926 RESID 9 (A): HA 4.046 4.046 4.033 0.013 RESID 9 (A): C 180.546 180.546 179.233 1.313 RESID 9 (A): CA 55.385 55.385 55.163 0.222 RESID 9 (A): CB 17.898 17.898 17.903 -0.005 RESID 9 (A): H 7.795 7.795 7.987 -0.192 RESID 10 (A): N 120.854 120.854 121.850 -0.996 RESID 10 (A): HA 4.205 4.205 4.074 0.131 RESID 10 (A): C 181.200 181.200 179.402 1.798 RESID 10 (A): CA 55.012 55.012 54.648 0.364 RESID 10 (A): CB 19.261 19.261 18.473 0.788 RESID 10 (A): H 7.438 7.438 7.750 -0.312 RESID 11 (L): N 120.775 120.775 118.928 1.847 RESID 11 (L): HA 3.748 3.748 3.766 -0.018 RESID 11 (L): C 179.041 179.041 179.268 -0.227 RESID 11 (L): CA 58.346 58.346 57.981 0.365 RESID 11 (L): CB 39.977 39.977 41.142 -1.165 RESID 11 (L): H 8.757 8.757 8.674 0.083 RESID 12 (N): N 116.313 116.313 118.135 -1.822 RESID 12 (N): HA 4.564 4.564 4.493 0.071 RESID 12 (N): C 178.900 178.900 177.722 1.178 RESID 12 (N): CA 54.065 54.065 56.537 -2.472 RESID 12 (N): CB 36.993 36.993 38.504 -1.511 RESID 12 (N): H 8.850 8.850 8.476 0.374 RESID 13 (S): N 114.747 114.747 115.646 -0.899 RESID 13 (S): HA 4.370 4.370 4.187 0.183 RESID 13 (S): C 176.515 176.515 176.726 -0.211 RESID 13 (S): CA 61.141 61.141 61.787 -0.646 RESID 13 (S): CB 63.044 63.044 63.198 -0.154 RESID 13 (S): H 7.672 7.672 7.926 -0.254 RESID 14 (Q): N 119.954 119.954 118.164 1.790 RESID 14 (Q): HA 4.218 4.218 4.232 -0.014 RESID 14 (Q): C 178.208 178.208 177.075 1.133 RESID 14 (Q): CA 57.749 57.749 58.217 -0.468 RESID 14 (Q): CB 28.700 28.700 28.729 -0.029 RESID 14 (Q): H 7.573 7.573 7.866 -0.293 RESID 15 (T): N 107.493 107.493 108.029 -0.536 RESID 15 (T): HA 3.899 3.899 4.378 -0.479 RESID 15 (T): C 174.683 174.683 174.440 0.243 RESID 15 (T): CA 61.551 61.551 60.639 0.912 RESID 15 (T): CB 69.226 69.226 69.496 -0.270 RESID 15 (T): H 7.741 7.741 7.448 0.293 RESID 16 (A): N 124.034 124.034 126.272 -2.238 RESID 16 (A): HA 4.135 4.135 3.985 0.150 RESID 16 (A): C 179.899 179.899 178.475 1.424 RESID 16 (A): CA 56.207 56.207 55.756 0.451 RESID 16 (A): CB 18.724 18.724 18.065 0.659 RESID 16 (A): H 6.873 6.873 7.231 -0.358 RESID 17 (V): N 117.150 117.150 118.092 -0.942 RESID 17 (V): HA 3.714 3.714 3.698 0.016 RESID 17 (V): C 178.537 178.537 177.359 1.178 RESID 17 (V): CA 66.508 66.508 65.311 1.197 RESID 17 (V): CB 31.693 31.693 31.567 0.126 RESID 17 (V): H 8.162 8.162 8.373 -0.211 RESID 18 (Q): N 119.489 119.489 119.810 -0.321 RESID 18 (Q): HA 4.057 4.057 4.028 0.029 RESID 18 (Q): C 180.429 180.429 178.964 1.465 RESID 18 (Q): CA 59.699 59.699 59.215 0.484 RESID 18 (Q): CB 29.186 29.186 28.446 0.740 RESID 18 (Q): H 8.451 8.451 8.031 0.420 RESID 19 (F): N 117.940 117.940 118.510 -0.570 RESID 19 (F): HA 4.830 4.830 4.519 0.311 RESID 19 (F): C 177.858 177.858 178.224 -0.366 RESID 19 (F): CA 57.029 57.029 58.144 -1.115 RESID 19 (F): CB 35.905 35.905 38.259 -2.354 RESID 19 (F): H 8.924 8.924 8.738 0.186 RESID 20 (Q): N 120.297 120.297 119.699 0.598 RESID 20 (Q): HA 4.106 4.106 3.972 0.134 RESID 20 (Q): C 178.986 178.986 178.632 0.354 RESID 20 (Q): CA 59.563 59.563 59.692 -0.129 RESID 20 (Q): CB 27.895 27.895 28.579 -0.684 RESID 20 (Q): H 8.264 8.264 8.182 0.082 RESID 21 (Q): N 118.595 118.595 118.766 -0.171 RESID 21 (Q): HA 4.082 4.082 4.101 -0.019 RESID 21 (Q): C 178.806 178.806 178.592 0.214 RESID 21 (Q): CA 59.170 59.170 58.643 0.527 RESID 21 (Q): CB 28.196 28.196 28.510 -0.314 RESID 21 (Q): H 8.527 8.527 8.481 0.046 RESID 22 (Y): N 119.594 119.594 121.713 -2.119 RESID 22 (Y): HA 4.247 4.247 4.478 -0.231 RESID 22 (Y): C 177.789 177.789 177.382 0.407 RESID 22 (Y): CA 61.712 61.712 60.361 1.351 RESID 22 (Y): CB 38.724 38.724 38.380 0.344 RESID 22 (Y): H 7.843 7.843 7.867 -0.024 RESID 23 (A): N 120.663 120.663 121.433 -0.770 RESID 23 (A): HA 3.857 3.857 3.809 0.048 RESID 23 (A): C 179.319 179.319 178.713 0.606 RESID 23 (A): CA 55.589 55.589 54.959 0.630 RESID 23 (A): CB 18.482 18.482 18.128 0.354 RESID 23 (A): H 8.612 8.612 8.695 -0.083 RESID 24 (A): N 119.002 119.002 120.420 -1.418 RESID 24 (A): HA 3.938 3.938 4.078 -0.140 RESID 24 (A): C 178.987 178.987 179.176 -0.189 RESID 24 (A): CA 54.317 54.317 54.192 0.125 RESID 24 (A): CB 17.891 17.891 18.472 -0.581 RESID 24 (A): H 8.168 8.168 7.960 0.208 RESID 25 (Q): N 115.599 115.599 117.076 -1.477 RESID 25 (Q): HA 4.004 4.004 4.009 -0.005 RESID 25 (Q): C 177.818 177.818 178.369 -0.551 RESID 25 (Q): CA 57.454 57.454 58.065 -0.611 RESID 25 (Q): CB 28.455 28.455 28.838 -0.383 RESID 25 (Q): H 7.300 7.300 7.493 -0.193 RESID 26 (Q): N 116.989 116.989 116.436 0.553 RESID 26 (Q): HA 3.704 3.704 3.832 -0.128 RESID 26 (Q): C 175.979 175.979 176.067 -0.088 RESID 26 (Q): CA 56.788 56.788 57.083 -0.295 RESID 26 (Q): CB 29.080 29.080 29.443 -0.363 RESID 26 (Q): H 7.401 7.401 7.459 -0.058 RESID 27 (Y): N 114.712 114.712 117.666 -2.954 RESID 27 (Y): HA 5.078 5.078 4.879 0.199 RESID 27 (Y): C 172.931 172.931 173.667 -0.736 RESID 27 (Y): CA 55.167 55.167 54.677 0.490 RESID 27 (Y): CB 39.660 39.660 38.338 1.322 RESID 27 (Y): H 7.675 7.675 8.058 -0.383 RESID 28 (P): HA 4.362 4.362 4.344 0.018 RESID 28 (P): C 179.333 179.333 177.983 1.350 RESID 28 (P): CA 64.394 64.394 64.163 0.230 RESID 28 (P): CB 31.254 31.254 32.302 -1.048 RESID 29 (G): N 110.091 110.091 112.401 -2.310 RESID 29 (G): C 173.218 173.218 174.536 -1.318 RESID 29 (G): CA 45.912 45.912 45.358 0.554 RESID 29 (G): H 8.826 8.826 8.672 0.154 RESID 30 (N): N 118.603 118.603 121.133 -2.530 RESID 30 (N): HA 4.999 4.999 4.961 0.038 RESID 30 (N): C 173.977 173.977 175.352 -1.375 RESID 30 (N): CA 51.185 51.185 50.915 0.270 RESID 30 (N): CB 38.426 38.426 38.608 -0.182 RESID 30 (N): H 7.293 7.293 7.685 -0.392 RESID 31 (Y): N 125.240 125.240 126.914 -1.674 RESID 31 (Y): HA 3.898 3.898 4.071 -0.173 RESID 31 (Y): C 177.343 177.343 176.684 0.659 RESID 31 (Y): CA 61.811 61.811 62.454 -0.643 RESID 31 (Y): CB 38.357 38.357 38.743 -0.386 RESID 31 (Y): H 8.509 8.509 8.068 0.441 RESID 32 (E): N 118.993 118.993 117.969 1.024 RESID 32 (E): HA 3.900 3.900 3.872 0.028 RESID 32 (E): C 179.549 179.549 178.694 0.855 RESID 32 (E): CA 60.112 60.112 60.055 0.057 RESID 32 (E): CB 29.168 29.168 28.877 0.291 RESID 32 (E): H 8.714 8.714 8.715 -0.001 RESID 33 (Q): N 117.037 117.037 118.012 -0.975 RESID 33 (Q): HA 3.733 3.733 3.808 -0.075 RESID 33 (Q): C 179.119 179.119 178.530 0.589 RESID 33 (Q): CA 57.702 57.702 58.507 -0.805 RESID 33 (Q): CB 27.626 27.626 27.638 -0.012 RESID 33 (Q): H 7.536 7.536 8.341 -0.805 RESID 34 (Q): N 117.723 117.723 119.455 -1.732 RESID 34 (Q): HA 3.811 3.811 3.998 -0.187 RESID 34 (Q): C 177.634 177.634 178.514 -0.880 RESID 34 (Q): CA 60.165 60.165 59.354 0.811 RESID 34 (Q): CB 27.501 27.501 28.506 -1.005 RESID 34 (Q): H 7.968 7.968 8.210 -0.242 RESID 35 (Q): N 115.293 115.293 118.797 -3.504 RESID 35 (Q): HA 3.791 3.791 3.953 -0.162 RESID 35 (Q): C 178.757 178.757 178.592 0.165 RESID 35 (Q): CA 58.610 58.610 58.320 0.290 RESID 35 (Q): CB 28.205 28.205 28.186 0.019 RESID 35 (Q): H 7.870 7.870 7.801 0.069 RESID 36 (I): N 120.769 120.769 120.693 0.076 RESID 36 (I): HA 3.564 3.564 3.605 -0.041 RESID 36 (I): C 178.273 178.273 178.067 0.206 RESID 36 (I): CA 65.236 65.236 65.261 -0.025 RESID 36 (I): CB 38.373 38.373 37.606 0.767 RESID 36 (I): H 7.503 7.503 8.181 -0.678 RESID 37 (L): N 121.056 121.056 121.297 -0.241 RESID 37 (L): HA 4.309 4.309 4.012 0.297 RESID 37 (L): C 178.348 178.348 178.231 0.117 RESID 37 (L): CA 57.734 57.734 58.110 -0.376 RESID 37 (L): CB 41.516 41.516 41.857 -0.341 RESID 37 (L): H 7.678 7.678 7.799 -0.121 RESID 38 (I): N 119.334 119.334 119.711 -0.377 RESID 38 (I): HA 3.341 3.341 3.500 -0.159 RESID 38 (I): C 177.371 177.371 178.069 -0.698 RESID 38 (I): CA 67.085 67.085 65.686 1.399 RESID 38 (I): CB 38.349 38.349 37.529 0.820 RESID 38 (I): H 8.702 8.702 8.215 0.487 RESID 39 (R): N 117.798 117.798 119.328 -1.530 RESID 39 (R): HA 4.215 4.215 3.905 0.310 RESID 39 (R): C 179.555 179.555 179.077 0.478 RESID 39 (R): CA 59.459 59.459 60.133 -0.674 RESID 39 (R): CB 29.752 29.752 29.969 -0.217 RESID 39 (R): H 7.739 7.739 8.356 -0.617 RESID 40 (Q): N 119.432 119.432 118.921 0.511 RESID 40 (Q): HA 4.137 4.137 4.114 0.023 RESID 40 (Q): C 179.522 179.522 178.675 0.847 RESID 40 (Q): CA 59.260 59.260 58.425 0.835 RESID 40 (Q): CB 28.358 28.358 28.291 0.067 RESID 40 (Q): H 7.811 7.811 7.727 0.084 RESID 41 (L): N 121.592 121.592 121.205 0.387 RESID 41 (L): HA 3.687 3.687 3.814 -0.127 RESID 41 (L): C 178.974 178.974 179.350 -0.376 RESID 41 (L): CA 57.963 57.963 57.916 0.047 RESID 41 (L): CB 39.852 39.852 40.764 -0.912 RESID 41 (L): H 8.648 8.648 8.596 0.052 RESID 42 (Q): N 119.054 119.054 118.523 0.531 RESID 42 (Q): HA 4.544 4.544 4.510 0.034 RESID 42 (Q): C 180.176 180.176 179.115 1.061 RESID 42 (Q): CA 59.234 59.234 58.665 0.569 RESID 42 (Q): CB 27.920 27.920 28.404 -0.484 RESID 42 (Q): H 8.641 8.641 8.673 -0.032 RESID 43 (E): N 121.517 121.517 121.998 -0.481 RESID 43 (E): HA 4.236 4.236 4.118 0.118 RESID 43 (E): C 179.721 179.721 179.003 0.718 RESID 43 (E): CA 59.667 59.667 59.786 -0.119 RESID 43 (E): CB 29.258 29.258 29.397 -0.139 RESID 43 (E): H 8.111 8.111 8.094 0.017 RESID 44 (Q): N 119.240 119.240 118.952 0.288 RESID 44 (Q): HA 4.116 4.116 4.263 -0.147 RESID 44 (Q): C 179.012 179.012 178.415 0.597 RESID 44 (Q): CA 59.149 59.149 59.017 0.132 RESID 44 (Q): CB 28.854 28.854 28.858 -0.004 RESID 44 (Q): H 8.372 8.372 8.175 0.197 RESID 45 (H): N 121.705 121.705 120.760 0.945 RESID 45 (H): HA 4.280 4.280 4.286 -0.006 RESID 45 (H): C 176.395 176.395 177.336 -0.941 RESID 45 (H): CA 60.359 60.359 59.213 1.146 RESID 45 (H): CB 32.325 32.325 30.564 1.761 RESID 45 (H): H 9.472 9.472 8.420 1.052 RESID 46 (Y): N 119.039 119.039 120.187 -1.148 RESID 46 (Y): HA 3.849 3.849 4.014 -0.165 RESID 46 (Y): C 176.664 176.664 178.068 -1.404 RESID 46 (Y): CA 62.251 62.251 62.038 0.213 RESID 46 (Y): CB 37.672 37.672 38.417 -0.745 RESID 46 (Y): H 8.253 8.253 8.649 -0.396 RESID 47 (Q): N 116.407 116.407 118.174 -1.767 RESID 47 (Q): HA 3.784 3.784 3.814 -0.030 RESID 47 (Q): C 179.048 179.048 178.354 0.694 RESID 47 (Q): CA 58.949 58.949 59.403 -0.454 RESID 47 (Q): CB 28.181 28.181 28.508 -0.327 RESID 47 (Q): H 7.814 7.814 8.575 -0.761 RESID 48 (Q): N 119.803 119.803 119.380 0.423 RESID 48 (Q): HA 3.977 3.977 4.067 -0.090 RESID 48 (Q): C 177.741 177.741 178.056 -0.315 RESID 48 (Q): CA 58.314 58.314 58.373 -0.059 RESID 48 (Q): CB 28.328 28.328 28.410 -0.082 RESID 48 (Q): H 8.645 8.645 8.471 0.174 RESID 49 (Y): N 121.342 121.342 121.896 -0.554 RESID 49 (Y): HA 3.640 3.640 4.081 -0.441 RESID 49 (Y): C 176.021 176.021 177.507 -1.486 RESID 49 (Y): CA 62.109 62.109 61.651 0.458 RESID 49 (Y): CB 38.907 38.907 38.186 0.721 RESID 49 (Y): H 9.105 9.105 8.455 0.650 RESID 50 (M): N 115.522 115.522 118.303 -2.781 RESID 50 (M): HA 4.040 4.040 3.763 0.277 RESID 50 (M): C 179.841 179.841 178.325 1.516 RESID 50 (M): CA 56.623 56.623 56.862 -0.239 RESID 50 (M): CB 30.099 30.099 31.659 -1.560 RESID 50 (M): H 8.060 8.060 8.261 -0.201 RESID 51 (Q): N 118.942 118.942 118.001 0.941 RESID 51 (Q): HA 4.065 4.065 3.879 0.186 RESID 51 (Q): C 178.707 178.707 178.671 0.036 RESID 51 (Q): CA 58.941 58.941 59.239 -0.297 RESID 51 (Q): CB 28.489 28.489 28.159 0.330 RESID 51 (Q): H 7.830 7.830 8.104 -0.274 RESID 52 (Q): N 119.210 119.210 119.439 -0.229 RESID 52 (Q): HA 4.057 4.057 4.153 -0.096 RESID 52 (Q): C 178.738 178.738 178.422 0.316 RESID 52 (Q): CA 58.749 58.749 57.834 0.915 RESID 52 (Q): CB 28.403 28.403 28.408 -0.005 RESID 52 (Q): H 8.187 8.187 8.041 0.146 RESID 53 (L): N 121.233 121.233 121.696 -0.463 RESID 53 (L): HA 3.841 3.841 3.822 0.019 RESID 53 (L): C 179.191 179.191 177.913 1.278 RESID 53 (L): CA 57.745 57.745 57.735 0.010 RESID 53 (L): CB 41.866 41.866 41.209 0.657 RESID 53 (L): H 8.441 8.441 8.119 0.322 RESID 54 (Y): N 118.505 118.505 119.372 -0.867 RESID 54 (Y): HA 4.318 4.318 3.886 0.432 RESID 54 (Y): C 177.535 177.535 177.437 0.098 RESID 54 (Y): CA 60.477 60.477 62.204 -1.727 RESID 54 (Y): CB 37.786 37.786 38.367 -0.581 RESID 54 (Y): H 7.819 7.819 8.376 -0.557 RESID 55 (Q): N 117.299 117.299 117.840 -0.541 RESID 55 (Q): HA 3.899 3.899 3.994 -0.095 RESID 55 (Q): C 179.041 179.041 178.392 0.649 RESID 55 (Q): CA 58.709 58.709 59.100 -0.391 RESID 55 (Q): CB 28.215 28.215 28.581 -0.366 RESID 55 (Q): H 7.735 7.735 7.681 0.054 RESID 56 (V): N 120.879 120.879 120.068 0.811 RESID 56 (V): HA 3.792 3.792 3.599 0.193 RESID 56 (V): C 178.262 178.262 177.863 0.399 RESID 56 (V): CA 65.942 65.942 66.586 -0.644 RESID 56 (V): CB 31.879 31.879 31.491 0.388 RESID 56 (V): H 8.014 8.014 7.538 0.476 RESID 57 (Q): N 120.513 120.513 119.469 1.044 RESID 57 (Q): HA 4.060 4.060 4.026 0.034 RESID 57 (Q): C 178.772 178.772 178.389 0.383 RESID 57 (Q): CA 58.616 58.616 58.276 0.340 RESID 57 (Q): CB 27.985 27.985 27.813 0.172 RESID 57 (Q): H 8.103 8.103 8.104 -0.002 RESID 58 (L): N 121.244 121.244 121.423 -0.179 RESID 58 (L): HA 4.005 4.005 3.913 0.092 RESID 58 (L): C 179.134 179.134 177.834 1.300 RESID 58 (L): CA 57.506 57.506 56.767 0.738 RESID 58 (L): CB 41.803 41.803 41.135 0.669 RESID 58 (L): H 8.176 8.176 8.141 0.035 RESID 59 (A): N 121.608 121.608 121.785 -0.177 RESID 59 (A): HA 4.165 4.165 3.828 0.337 RESID 59 (A): C 180.497 180.497 179.669 0.828 RESID 59 (A): CA 54.582 54.582 55.239 -0.657 RESID 59 (A): CB 18.053 18.053 18.394 -0.341 RESID 59 (A): H 7.833 7.833 8.315 -0.482 RESID 60 (Q): N 118.335 118.335 117.545 0.790 RESID 60 (Q): HA 4.148 4.148 3.908 0.240 RESID 60 (Q): C 178.334 178.334 178.456 -0.122 RESID 60 (Q): CA 57.977 57.977 58.863 -0.886 RESID 60 (Q): CB 28.435 28.435 28.488 -0.053 RESID 60 (Q): H 8.081 8.081 7.834 0.247 RESID 61 (Q): N 120.206 120.206 119.720 0.486 RESID 61 (Q): HA 4.162 4.162 3.963 0.199 RESID 61 (Q): C 178.002 178.002 178.469 -0.467 RESID 61 (Q): CA 57.905 57.905 59.090 -1.185 RESID 61 (Q): CB 28.579 28.579 28.483 0.096 RESID 61 (Q): H 8.111 8.111 8.015 0.096 RESID 62 (Q): N 118.980 118.980 118.547 0.433 RESID 62 (Q): HA 4.129 4.129 4.090 0.039 RESID 62 (Q): C 177.624 177.624 178.261 -0.637 RESID 62 (Q): CA 57.636 57.636 58.409 -0.773 RESID 62 (Q): CB 28.636 28.636 28.617 0.019 RESID 62 (Q): H 8.203 8.203 8.506 -0.303 RESID 63 (A): N 122.712 122.712 122.440 0.272 RESID 63 (A): HA 4.206 4.206 4.112 0.094 RESID 63 (A): C 178.922 178.922 178.866 0.056 RESID 63 (A): CA 53.896 53.896 54.572 -0.676 RESID 63 (A): CB 18.459 18.459 18.210 0.248 RESID 63 (A): H 8.004 8.004 8.050 -0.046 RESID 64 (A): N 120.813 120.813 121.046 -0.233 RESID 64 (A): HA 4.232 4.232 4.208 0.024 RESID 64 (A): C 178.732 178.732 179.209 -0.477 RESID 64 (A): CA 53.516 53.516 54.279 -0.763 RESID 64 (A): CB 18.630 18.630 18.857 -0.227 RESID 64 (A): H 7.837 7.837 7.700 0.137 RESID 65 (L): N 119.196 119.196 119.090 0.106 RESID 65 (L): HA 4.257 4.257 4.278 -0.021 RESID 65 (L): C 178.038 178.038 177.318 0.720 RESID 65 (L): CA 55.822 55.822 56.280 -0.458 RESID 65 (L): CB 42.264 42.264 42.034 0.230 RESID 65 (L): H 7.765 7.765 7.788 -0.023 RESID 66 (Q): N 119.365 119.365 115.118 4.247 RESID 66 (Q): HA 4.275 4.275 3.972 0.303 RESID 66 (Q): C 176.120 176.120 175.861 0.259 RESID 66 (Q): CA 56.067 56.067 57.088 -1.021 RESID 66 (Q): CB 29.132 29.132 26.170 2.962 RESID 66 (Q): H 7.967 7.967 8.342 -0.375 RESID 67 (K): N 121.521 121.521 117.499 4.022 RESID 67 (K): HA 4.309 4.309 4.387 -0.078 RESID 67 (K): C 176.437 176.437 175.000 1.437 RESID 67 (K): CA 56.389 56.389 56.419 -0.030 RESID 67 (K): CB 33.041 33.041 33.400 -0.359 RESID 67 (K): H 8.053 8.053 8.227 -0.174 RESID 68 (Q): N 121.970 121.970 118.830 3.140 RESID 68 (Q): HA 4.339 4.339 4.480 -0.141 RESID 68 (Q): C 175.120 175.120 175.837 -0.717 RESID 68 (Q): CA 56.000 56.000 55.651 0.349 RESID 68 (Q): CB 29.498 29.498 29.171 0.327 RESID 68 (Q): H 8.314 8.314 8.105 0.209 N HA C CA CB H RESID 3 (Q): 1.624 0.226 -0.843 -1.290 1.556 0.173 RESID 4 (K): 1.323 0.013 -0.746 0.911 0.545 0.722 RESID 5 (Q): -1.273 0.064 0.385 0.254 -0.493 0.266 RESID 6 (Q): 0.531 0.015 0.727 0.612 0.628 0.093 RESID 7 (I): -0.357 -0.218 -0.257 1.953 1.124 0.787 RESID 8 (M): -1.036 -0.038 -1.463 0.324 0.785 0.299 RESID 9 (A): -2.926 0.013 1.313 0.222 -0.005 -0.192 RESID 10 (A): -0.996 0.131 1.798 0.364 0.788 -0.312 RESID 11 (L): 1.847 -0.018 -0.227 0.365 -1.165 0.083 RESID 12 (N): -1.822 0.071 1.178 -2.472 -1.511 0.374 RESID 13 (S): -0.899 0.183 -0.211 -0.646 -0.154 -0.254 RESID 14 (Q): 1.790 -0.014 1.133 -0.468 -0.029 -0.293 RESID 15 (T): -0.536 -0.479 0.243 0.912 -0.270 0.293 RESID 16 (A): -2.238 0.150 1.424 0.451 0.659 -0.358 RESID 17 (V): -0.942 0.016 1.178 1.197 0.126 -0.211 RESID 18 (Q): -0.321 0.029 1.465 0.484 0.740 0.420 RESID 19 (F): -0.570 0.311 -0.366 -1.115 -2.354 0.186 RESID 20 (Q): 0.598 0.134 0.354 -0.129 -0.684 0.082 RESID 21 (Q): -0.171 -0.019 0.214 0.527 -0.314 0.046 RESID 22 (Y): -2.119 -0.231 0.407 1.351 0.344 -0.024 RESID 23 (A): -0.770 0.048 0.606 0.630 0.354 -0.083 RESID 24 (A): -1.418 -0.140 -0.189 0.125 -0.581 0.208 RESID 25 (Q): -1.477 -0.005 -0.551 -0.611 -0.383 -0.193 RESID 26 (Q): 0.553 -0.128 -0.088 -0.295 -0.363 -0.058 RESID 27 (Y): -2.954 0.199 -0.736 0.490 1.322 -0.383 RESID 28 (P): ----- 0.018 1.350 0.230 -1.048 ----- RESID 29 (G): -2.310 ----- -1.318 0.554 ----- 0.154 RESID 30 (N): -2.530 0.038 -1.375 0.270 -0.182 -0.392 RESID 31 (Y): -1.674 -0.173 0.659 -0.643 -0.386 0.441 RESID 32 (E): 1.024 0.028 0.855 0.057 0.291 -0.001 RESID 33 (Q): -0.975 -0.075 0.589 -0.805 -0.012 -0.805 RESID 34 (Q): -1.732 -0.187 -0.880 0.811 -1.005 -0.242 RESID 35 (Q): -3.504 -0.162 0.165 0.290 0.019 0.069 RESID 36 (I): 0.076 -0.041 0.206 -0.025 0.767 -0.678 RESID 37 (L): -0.241 0.297 0.117 -0.376 -0.341 -0.121 RESID 38 (I): -0.377 -0.159 -0.698 1.399 0.820 0.487 RESID 39 (R): -1.530 0.310 0.478 -0.674 -0.217 -0.617 RESID 40 (Q): 0.511 0.023 0.847 0.835 0.067 0.084 RESID 41 (L): 0.387 -0.127 -0.376 0.047 -0.912 0.052 RESID 42 (Q): 0.531 0.034 1.061 0.569 -0.484 -0.032 RESID 43 (E): -0.481 0.118 0.718 -0.119 -0.139 0.017 RESID 44 (Q): 0.288 -0.147 0.597 0.132 -0.004 0.197 RESID 45 (H): 0.945 -0.006 -0.941 1.146 1.761 1.052 RESID 46 (Y): -1.148 -0.165 -1.404 0.213 -0.745 -0.396 RESID 47 (Q): -1.767 -0.030 0.694 -0.454 -0.327 -0.761 RESID 48 (Q): 0.423 -0.090 -0.315 -0.059 -0.082 0.174 RESID 49 (Y): -0.554 -0.441 -1.486 0.458 0.721 0.650 RESID 50 (M): -2.781 0.277 1.516 -0.239 -1.560 -0.201 RESID 51 (Q): 0.941 0.186 0.036 -0.297 0.330 -0.274 RESID 52 (Q): -0.229 -0.096 0.316 0.915 -0.005 0.146 RESID 53 (L): -0.463 0.019 1.278 0.010 0.657 0.322 RESID 54 (Y): -0.867 0.432 0.098 -1.727 -0.581 -0.557 RESID 55 (Q): -0.541 -0.095 0.649 -0.391 -0.366 0.054 RESID 56 (V): 0.811 0.193 0.399 -0.644 0.388 0.476 RESID 57 (Q): 1.044 0.034 0.383 0.340 0.172 -0.002 RESID 58 (L): -0.179 0.092 1.300 0.738 0.669 0.035 RESID 59 (A): -0.177 0.337 0.828 -0.657 -0.341 -0.482 RESID 60 (Q): 0.790 0.240 -0.122 -0.886 -0.053 0.247 RESID 61 (Q): 0.486 0.199 -0.467 -1.185 0.096 0.096 RESID 62 (Q): 0.433 0.039 -0.637 -0.773 0.019 -0.303 RESID 63 (A): 0.272 0.094 0.056 -0.676 0.248 -0.046 RESID 64 (A): -0.233 0.024 -0.477 -0.763 -0.227 0.137 RESID 65 (L): 0.106 -0.021 0.720 -0.458 0.230 -0.023 RESID 66 (Q): 4.247 0.303 0.259 -1.021 2.962 -0.375 RESID 67 (K): 4.022 -0.078 1.437 -0.030 -0.359 -0.174 RESID 68 (Q): 3.140 -0.141 -0.717 0.349 0.327 0.209 DATA CS_STAT_INFO N RMS: 1.526 ppm Count: 65 Average Difference: 0.283 +/- 1.511 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 68 Average Difference: -0.035 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 67 Average Difference: -0.179 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 0.802 ppm Count: 67 Average Difference: 0.019 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 0.819 ppm Count: 66 Average Difference: -0.051 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 65 Average Difference: -0.004 +/- 0.363 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.200 0.247 RESID 2 (Q): C 176.144 176.144 178.322 -2.178 RESID 2 (Q): CA 56.209 56.209 58.991 -2.782 RESID 2 (Q): CB 29.459 29.459 28.089 1.370 RESID 3 (Q): N 122.052 122.052 117.691 4.361 RESID 3 (Q): HA 4.323 4.323 4.294 0.029 RESID 3 (Q): C 176.988 176.988 178.335 -1.347 RESID 3 (Q): CA 57.403 57.403 58.661 -1.258 RESID 3 (Q): CB 29.239 29.239 28.160 1.079 RESID 3 (Q): H 8.780 8.780 8.469 0.311 RESID 4 (K): N 121.855 121.855 119.988 1.867 RESID 4 (K): HA 4.004 4.004 4.205 -0.201 RESID 4 (K): C 177.638 177.638 178.546 -0.908 RESID 4 (K): CA 60.239 60.239 58.773 1.466 RESID 4 (K): CB 32.699 32.699 32.424 0.275 RESID 4 (K): H 8.528 8.528 7.729 0.799 RESID 5 (Q): N 116.397 116.397 119.413 -3.016 RESID 5 (Q): HA 3.941 3.941 3.876 0.065 RESID 5 (Q): C 178.761 178.761 178.540 0.221 RESID 5 (Q): CA 59.349 59.349 59.238 0.111 RESID 5 (Q): CB 27.950 27.950 28.697 -0.747 RESID 5 (Q): H 8.223 8.223 7.827 0.396 RESID 6 (Q): N 119.262 119.262 118.695 0.567 RESID 6 (Q): HA 4.128 4.128 4.081 0.047 RESID 6 (Q): C 179.018 179.018 178.329 0.689 RESID 6 (Q): CA 59.089 59.089 58.942 0.147 RESID 6 (Q): CB 28.710 28.710 28.214 0.496 RESID 6 (Q): H 7.848 7.848 8.448 -0.600 RESID 7 (I): N 121.296 121.296 120.992 0.304 RESID 7 (I): HA 3.583 3.583 3.884 -0.301 RESID 7 (I): C 177.833 177.833 178.147 -0.314 RESID 7 (I): CA 65.129 65.129 62.718 2.411 RESID 7 (I): CB 38.206 38.206 37.180 1.026 RESID 7 (I): H 8.095 8.095 7.250 0.845 RESID 8 (M): N 117.603 117.603 118.962 -1.359 RESID 8 (M): HA 3.985 3.985 4.082 -0.097 RESID 8 (M): C 177.355 177.355 178.616 -1.261 RESID 8 (M): CA 59.932 59.932 59.515 0.417 RESID 8 (M): CB 32.721 32.721 31.982 0.740 RESID 8 (M): H 8.672 8.672 8.314 0.358 RESID 9 (A): N 118.774 118.774 121.748 -2.974 RESID 9 (A): HA 4.046 4.046 4.010 0.036 RESID 9 (A): C 180.546 180.546 179.242 1.304 RESID 9 (A): CA 55.385 55.385 55.268 0.117 RESID 9 (A): CB 17.898 17.898 17.920 -0.022 RESID 9 (A): H 7.795 7.795 8.463 -0.668 RESID 10 (A): N 120.854 120.854 121.335 -0.481 RESID 10 (A): HA 4.205 4.205 4.043 0.162 RESID 10 (A): C 181.200 181.200 179.526 1.674 RESID 10 (A): CA 55.012 55.012 54.663 0.349 RESID 10 (A): CB 19.261 19.261 18.433 0.828 RESID 10 (A): H 7.438 7.438 7.538 -0.100 RESID 11 (L): N 120.775 120.775 118.504 2.271 RESID 11 (L): HA 3.748 3.748 3.765 -0.017 RESID 11 (L): C 179.041 179.041 179.293 -0.252 RESID 11 (L): CA 58.346 58.346 57.705 0.641 RESID 11 (L): CB 39.977 39.977 41.292 -1.315 RESID 11 (L): H 8.757 8.757 8.584 0.173 RESID 12 (N): N 116.313 116.313 117.728 -1.415 RESID 12 (N): HA 4.564 4.564 4.580 -0.016 RESID 12 (N): C 178.900 178.900 177.806 1.094 RESID 12 (N): CA 54.065 54.065 55.617 -1.552 RESID 12 (N): CB 36.993 36.993 38.085 -1.092 RESID 12 (N): H 8.850 8.850 8.385 0.465 RESID 13 (S): N 114.747 114.747 116.480 -1.733 RESID 13 (S): HA 4.370 4.370 4.135 0.235 RESID 13 (S): C 176.515 176.515 176.932 -0.417 RESID 13 (S): CA 61.141 61.141 61.466 -0.325 RESID 13 (S): CB 63.044 63.044 63.212 -0.168 RESID 13 (S): H 7.672 7.672 8.212 -0.540 RESID 14 (Q): N 119.954 119.954 117.821 2.133 RESID 14 (Q): HA 4.218 4.218 4.186 0.032 RESID 14 (Q): C 178.208 178.208 176.605 1.603 RESID 14 (Q): CA 57.749 57.749 57.896 -0.147 RESID 14 (Q): CB 28.700 28.700 28.775 -0.075 RESID 14 (Q): H 7.573 7.573 7.844 -0.271 RESID 15 (T): N 107.493 107.493 106.941 0.552 RESID 15 (T): HA 3.899 3.899 4.354 -0.455 RESID 15 (T): C 174.683 174.683 174.385 0.298 RESID 15 (T): CA 61.551 61.551 60.151 1.399 RESID 15 (T): CB 69.226 69.226 69.216 0.010 RESID 15 (T): H 7.741 7.741 7.182 0.559 RESID 16 (A): N 124.034 124.034 125.964 -1.930 RESID 16 (A): HA 4.135 4.135 4.023 0.112 RESID 16 (A): C 179.899 179.899 178.559 1.340 RESID 16 (A): CA 56.207 56.207 55.563 0.644 RESID 16 (A): CB 18.724 18.724 17.922 0.802 RESID 16 (A): H 6.873 6.873 7.422 -0.549 RESID 17 (V): N 117.150 117.150 117.750 -0.600 RESID 17 (V): HA 3.714 3.714 3.778 -0.064 RESID 17 (V): C 178.537 178.537 177.406 1.131 RESID 17 (V): CA 66.508 66.508 65.114 1.394 RESID 17 (V): CB 31.693 31.693 31.290 0.403 RESID 17 (V): H 8.162 8.162 8.440 -0.278 RESID 18 (Q): N 119.489 119.489 119.673 -0.184 RESID 18 (Q): HA 4.057 4.057 4.038 0.019 RESID 18 (Q): C 180.429 180.429 178.887 1.542 RESID 18 (Q): CA 59.699 59.699 59.364 0.335 RESID 18 (Q): CB 29.186 29.186 28.455 0.731 RESID 18 (Q): H 8.451 8.451 7.923 0.528 RESID 19 (F): N 117.940 117.940 118.878 -0.938 RESID 19 (F): HA 4.830 4.830 4.444 0.386 RESID 19 (F): C 177.858 177.858 178.349 -0.491 RESID 19 (F): CA 57.029 57.029 58.658 -1.629 RESID 19 (F): CB 35.905 35.905 38.139 -2.235 RESID 19 (F): H 8.924 8.924 8.682 0.242 RESID 20 (Q): N 120.297 120.297 119.357 0.940 RESID 20 (Q): HA 4.106 4.106 3.998 0.108 RESID 20 (Q): C 178.986 178.986 178.690 0.296 RESID 20 (Q): CA 59.563 59.563 59.637 -0.074 RESID 20 (Q): CB 27.895 27.895 28.594 -0.699 RESID 20 (Q): H 8.264 8.264 8.093 0.171 RESID 21 (Q): N 118.595 118.595 118.988 -0.393 RESID 21 (Q): HA 4.082 4.082 4.098 -0.016 RESID 21 (Q): C 178.806 178.806 178.616 0.190 RESID 21 (Q): CA 59.170 59.170 58.735 0.435 RESID 21 (Q): CB 28.196 28.196 28.566 -0.370 RESID 21 (Q): H 8.527 8.527 8.411 0.116 RESID 22 (Y): N 119.594 119.594 121.750 -2.156 RESID 22 (Y): HA 4.247 4.247 4.318 -0.071 RESID 22 (Y): C 177.789 177.789 177.450 0.339 RESID 22 (Y): CA 61.712 61.712 60.498 1.214 RESID 22 (Y): CB 38.724 38.724 38.450 0.274 RESID 22 (Y): H 7.843 7.843 8.113 -0.270 RESID 23 (A): N 120.663 120.663 121.474 -0.811 RESID 23 (A): HA 3.857 3.857 3.833 0.024 RESID 23 (A): C 179.319 179.319 178.725 0.594 RESID 23 (A): CA 55.589 55.589 54.942 0.647 RESID 23 (A): CB 18.482 18.482 18.195 0.287 RESID 23 (A): H 8.612 8.612 8.687 -0.075 RESID 24 (A): N 119.002 119.002 120.646 -1.644 RESID 24 (A): HA 3.938 3.938 4.110 -0.172 RESID 24 (A): C 178.987 178.987 179.142 -0.155 RESID 24 (A): CA 54.317 54.317 54.145 0.172 RESID 24 (A): CB 17.891 17.891 18.430 -0.539 RESID 24 (A): H 8.168 8.168 8.030 0.138 RESID 25 (Q): N 115.599 115.599 117.121 -1.522 RESID 25 (Q): HA 4.004 4.004 4.015 -0.011 RESID 25 (Q): C 177.818 177.818 178.413 -0.595 RESID 25 (Q): CA 57.454 57.454 58.153 -0.699 RESID 25 (Q): CB 28.455 28.455 28.905 -0.450 RESID 25 (Q): H 7.300 7.300 7.584 -0.284 RESID 26 (Q): N 116.989 116.989 116.339 0.650 RESID 26 (Q): HA 3.704 3.704 3.846 -0.142 RESID 26 (Q): C 175.979 175.979 176.041 -0.062 RESID 26 (Q): CA 56.788 56.788 57.001 -0.213 RESID 26 (Q): CB 29.080 29.080 29.445 -0.365 RESID 26 (Q): H 7.401 7.401 7.471 -0.070 RESID 27 (Y): N 114.712 114.712 117.805 -3.093 RESID 27 (Y): HA 5.078 5.078 4.866 0.212 RESID 27 (Y): C 172.931 172.931 173.648 -0.717 RESID 27 (Y): CA 55.167 55.167 54.709 0.458 RESID 27 (Y): CB 39.660 39.660 38.383 1.277 RESID 27 (Y): H 7.675 7.675 8.063 -0.388 RESID 28 (P): HA 4.362 4.362 4.379 -0.017 RESID 28 (P): C 179.333 179.333 178.115 1.218 RESID 28 (P): CA 64.394 64.394 63.724 0.670 RESID 28 (P): CB 31.254 31.254 32.285 -1.031 RESID 29 (G): N 110.091 110.091 112.905 -2.814 RESID 29 (G): C 173.218 173.218 174.496 -1.278 RESID 29 (G): CA 45.912 45.912 45.699 0.213 RESID 29 (G): H 8.826 8.826 8.779 0.047 RESID 30 (N): N 118.603 118.603 122.129 -3.526 RESID 30 (N): HA 4.999 4.999 4.850 0.149 RESID 30 (N): C 173.977 173.977 175.642 -1.665 RESID 30 (N): CA 51.185 51.185 51.644 -0.459 RESID 30 (N): CB 38.426 38.426 36.992 1.434 RESID 30 (N): H 7.293 7.293 7.555 -0.262 RESID 31 (Y): N 125.240 125.240 121.834 3.406 RESID 31 (Y): HA 3.898 3.898 4.176 -0.278 RESID 31 (Y): C 177.343 177.343 177.024 0.319 RESID 31 (Y): CA 61.811 61.811 61.099 0.712 RESID 31 (Y): CB 38.357 38.357 37.412 0.945 RESID 31 (Y): H 8.509 8.509 7.785 0.724 RESID 32 (E): N 118.993 118.993 119.322 -0.329 RESID 32 (E): HA 3.900 3.900 3.935 -0.035 RESID 32 (E): C 179.549 179.549 178.717 0.832 RESID 32 (E): CA 60.112 60.112 59.427 0.685 RESID 32 (E): CB 29.168 29.168 28.589 0.579 RESID 32 (E): H 8.714 8.714 7.738 0.976 RESID 33 (Q): N 117.037 117.037 118.034 -0.997 RESID 33 (Q): HA 3.733 3.733 3.812 -0.079 RESID 33 (Q): C 179.119 179.119 178.535 0.584 RESID 33 (Q): CA 57.702 57.702 58.383 -0.681 RESID 33 (Q): CB 27.626 27.626 27.644 -0.018 RESID 33 (Q): H 7.536 7.536 8.196 -0.660 RESID 34 (Q): N 117.723 117.723 119.736 -2.013 RESID 34 (Q): HA 3.811 3.811 4.048 -0.237 RESID 34 (Q): C 177.634 177.634 178.607 -0.973 RESID 34 (Q): CA 60.165 60.165 59.460 0.705 RESID 34 (Q): CB 27.501 27.501 28.622 -1.121 RESID 34 (Q): H 7.968 7.968 8.363 -0.395 RESID 35 (Q): N 115.293 115.293 119.009 -3.716 RESID 35 (Q): HA 3.791 3.791 4.116 -0.325 RESID 35 (Q): C 178.757 178.757 178.695 0.062 RESID 35 (Q): CA 58.610 58.610 58.613 -0.003 RESID 35 (Q): CB 28.205 28.205 28.450 -0.245 RESID 35 (Q): H 7.870 7.870 8.076 -0.206 RESID 36 (I): N 120.769 120.769 120.389 0.380 RESID 36 (I): HA 3.564 3.564 3.688 -0.124 RESID 36 (I): C 178.273 178.273 178.222 0.051 RESID 36 (I): CA 65.236 65.236 65.158 0.078 RESID 36 (I): CB 38.373 38.373 37.625 0.748 RESID 36 (I): H 7.503 7.503 8.143 -0.640 RESID 37 (L): N 121.056 121.056 121.653 -0.597 RESID 37 (L): HA 4.309 4.309 4.073 0.236 RESID 37 (L): C 178.348 178.348 178.145 0.203 RESID 37 (L): CA 57.734 57.734 57.843 -0.109 RESID 37 (L): CB 41.516 41.516 41.780 -0.264 RESID 37 (L): H 7.678 7.678 7.768 -0.090 RESID 38 (I): N 119.334 119.334 119.565 -0.231 RESID 38 (I): HA 3.341 3.341 3.483 -0.142 RESID 38 (I): C 177.371 177.371 177.677 -0.306 RESID 38 (I): CA 67.085 67.085 65.720 1.365 RESID 38 (I): CB 38.349 38.349 37.716 0.633 RESID 38 (I): H 8.702 8.702 8.486 0.216 RESID 39 (R): N 117.798 117.798 119.840 -2.042 RESID 39 (R): HA 4.215 4.215 4.274 -0.059 RESID 39 (R): C 179.555 179.555 178.593 0.962 RESID 39 (R): CA 59.459 59.459 59.179 0.279 RESID 39 (R): CB 29.752 29.752 29.623 0.129 RESID 39 (R): H 7.739 7.739 8.548 -0.809 RESID 40 (Q): N 119.432 119.432 119.535 -0.103 RESID 40 (Q): HA 4.137 4.137 4.084 0.053 RESID 40 (Q): C 179.522 179.522 178.595 0.927 RESID 40 (Q): CA 59.260 59.260 58.829 0.431 RESID 40 (Q): CB 28.358 28.358 28.700 -0.342 RESID 40 (Q): H 7.811 7.811 7.555 0.256 RESID 41 (L): N 121.592 121.592 120.361 1.231 RESID 41 (L): HA 3.687 3.687 3.689 -0.002 RESID 41 (L): C 178.974 178.974 178.979 -0.005 RESID 41 (L): CA 57.963 57.963 57.690 0.273 RESID 41 (L): CB 39.852 39.852 40.873 -1.021 RESID 41 (L): H 8.648 8.648 8.113 0.535 RESID 42 (Q): N 119.054 119.054 118.478 0.576 RESID 42 (Q): HA 4.544 4.544 4.349 0.195 RESID 42 (Q): C 180.176 180.176 178.797 1.379 RESID 42 (Q): CA 59.234 59.234 59.410 -0.176 RESID 42 (Q): CB 27.920 27.920 28.830 -0.910 RESID 42 (Q): H 8.641 8.641 8.628 0.013 RESID 43 (E): N 121.517 121.517 121.250 0.267 RESID 43 (E): HA 4.236 4.236 4.036 0.200 RESID 43 (E): C 179.721 179.721 179.029 0.692 RESID 43 (E): CA 59.667 59.667 59.686 -0.019 RESID 43 (E): CB 29.258 29.258 29.487 -0.229 RESID 43 (E): H 8.111 8.111 8.071 0.040 RESID 44 (Q): N 119.240 119.240 118.214 1.026 RESID 44 (Q): HA 4.116 4.116 4.035 0.081 RESID 44 (Q): C 179.012 179.012 178.351 0.661 RESID 44 (Q): CA 59.149 59.149 59.107 0.042 RESID 44 (Q): CB 28.854 28.854 28.746 0.108 RESID 44 (Q): H 8.372 8.372 8.297 0.075 RESID 45 (H): N 121.705 121.705 120.830 0.875 RESID 45 (H): HA 4.280 4.280 4.277 0.003 RESID 45 (H): C 176.395 176.395 177.285 -0.890 RESID 45 (H): CA 60.359 60.359 59.153 1.206 RESID 45 (H): CB 32.325 32.325 30.541 1.784 RESID 45 (H): H 9.472 9.472 8.459 1.013 RESID 46 (Y): N 119.039 119.039 120.239 -1.200 RESID 46 (Y): HA 3.849 3.849 4.059 -0.210 RESID 46 (Y): C 176.664 176.664 177.998 -1.334 RESID 46 (Y): CA 62.251 62.251 62.102 0.149 RESID 46 (Y): CB 37.672 37.672 38.481 -0.809 RESID 46 (Y): H 8.253 8.253 8.514 -0.261 RESID 47 (Q): N 116.407 116.407 118.056 -1.649 RESID 47 (Q): HA 3.784 3.784 3.848 -0.064 RESID 47 (Q): C 179.048 179.048 178.339 0.709 RESID 47 (Q): CA 58.949 58.949 59.389 -0.440 RESID 47 (Q): CB 28.181 28.181 28.530 -0.349 RESID 47 (Q): H 7.814 7.814 8.437 -0.623 RESID 48 (Q): N 119.803 119.803 119.596 0.207 RESID 48 (Q): HA 3.977 3.977 4.073 -0.096 RESID 48 (Q): C 177.741 177.741 178.258 -0.517 RESID 48 (Q): CA 58.314 58.314 58.435 -0.121 RESID 48 (Q): CB 28.328 28.328 28.366 -0.039 RESID 48 (Q): H 8.645 8.645 8.416 0.229 RESID 49 (Y): N 121.342 121.342 121.963 -0.621 RESID 49 (Y): HA 3.640 3.640 4.186 -0.546 RESID 49 (Y): C 176.021 176.021 177.452 -1.431 RESID 49 (Y): CA 62.109 62.109 61.242 0.867 RESID 49 (Y): CB 38.907 38.907 38.168 0.739 RESID 49 (Y): H 9.105 9.105 8.653 0.452 RESID 50 (M): N 115.522 115.522 118.774 -3.252 RESID 50 (M): HA 4.040 4.040 3.594 0.446 RESID 50 (M): C 179.841 179.841 178.164 1.677 RESID 50 (M): CA 56.623 56.623 56.750 -0.127 RESID 50 (M): CB 30.099 30.099 31.480 -1.381 RESID 50 (M): H 8.060 8.060 8.329 -0.269 RESID 51 (Q): N 118.942 118.942 118.608 0.334 RESID 51 (Q): HA 4.065 4.065 3.903 0.162 RESID 51 (Q): C 178.707 178.707 178.418 0.289 RESID 51 (Q): CA 58.941 58.941 58.890 0.051 RESID 51 (Q): CB 28.489 28.489 28.267 0.223 RESID 51 (Q): H 7.830 7.830 8.170 -0.340 RESID 52 (Q): N 119.210 119.210 119.620 -0.410 RESID 52 (Q): HA 4.057 4.057 4.074 -0.017 RESID 52 (Q): C 178.738 178.738 178.473 0.265 RESID 52 (Q): CA 58.749 58.749 58.347 0.402 RESID 52 (Q): CB 28.403 28.403 28.853 -0.450 RESID 52 (Q): H 8.187 8.187 7.880 0.307 RESID 53 (L): N 121.233 121.233 121.436 -0.203 RESID 53 (L): HA 3.841 3.841 3.850 -0.009 RESID 53 (L): C 179.191 179.191 177.952 1.239 RESID 53 (L): CA 57.745 57.745 57.637 0.108 RESID 53 (L): CB 41.866 41.866 41.275 0.591 RESID 53 (L): H 8.441 8.441 8.208 0.233 RESID 54 (Y): N 118.505 118.505 118.827 -0.322 RESID 54 (Y): HA 4.318 4.318 3.913 0.405 RESID 54 (Y): C 177.535 177.535 177.497 0.038 RESID 54 (Y): CA 60.477 60.477 62.208 -1.731 RESID 54 (Y): CB 37.786 37.786 38.285 -0.499 RESID 54 (Y): H 7.819 7.819 8.487 -0.668 RESID 55 (Q): N 117.299 117.299 117.592 -0.293 RESID 55 (Q): HA 3.899 3.899 4.124 -0.225 RESID 55 (Q): C 179.041 179.041 178.300 0.741 RESID 55 (Q): CA 58.709 58.709 58.974 -0.265 RESID 55 (Q): CB 28.215 28.215 28.573 -0.358 RESID 55 (Q): H 7.735 7.735 7.777 -0.042 RESID 56 (V): N 120.879 120.879 119.606 1.273 RESID 56 (V): HA 3.792 3.792 3.659 0.133 RESID 56 (V): C 178.262 178.262 177.879 0.383 RESID 56 (V): CA 65.942 65.942 66.036 -0.094 RESID 56 (V): CB 31.879 31.879 31.515 0.364 RESID 56 (V): H 8.014 8.014 7.150 0.864 RESID 57 (Q): N 120.513 120.513 119.715 0.798 RESID 57 (Q): HA 4.060 4.060 3.994 0.066 RESID 57 (Q): C 178.772 178.772 178.154 0.618 RESID 57 (Q): CA 58.616 58.616 58.370 0.246 RESID 57 (Q): CB 27.985 27.985 27.771 0.214 RESID 57 (Q): H 8.103 8.103 8.458 -0.355 RESID 58 (L): N 121.244 121.244 121.912 -0.668 RESID 58 (L): HA 4.005 4.005 4.025 -0.020 RESID 58 (L): C 179.134 179.134 178.044 1.090 RESID 58 (L): CA 57.506 57.506 57.324 0.182 RESID 58 (L): CB 41.803 41.803 41.410 0.393 RESID 58 (L): H 8.176 8.176 7.692 0.484 RESID 59 (A): N 121.608 121.608 121.576 0.032 RESID 59 (A): HA 4.165 4.165 4.048 0.117 RESID 59 (A): C 180.497 180.497 179.914 0.583 RESID 59 (A): CA 54.582 54.582 54.912 -0.330 RESID 59 (A): CB 18.053 18.053 18.277 -0.224 RESID 59 (A): H 7.833 7.833 7.889 -0.056 RESID 60 (Q): N 118.335 118.335 117.458 0.877 RESID 60 (Q): HA 4.148 4.148 3.980 0.168 RESID 60 (Q): C 178.334 178.334 178.508 -0.174 RESID 60 (Q): CA 57.977 57.977 58.408 -0.431 RESID 60 (Q): CB 28.435 28.435 28.200 0.235 RESID 60 (Q): H 8.081 8.081 7.847 0.234 RESID 61 (Q): N 120.206 120.206 120.373 -0.167 RESID 61 (Q): HA 4.162 4.162 3.931 0.231 RESID 61 (Q): C 178.002 178.002 178.386 -0.384 RESID 61 (Q): CA 57.905 57.905 58.989 -1.084 RESID 61 (Q): CB 28.579 28.579 28.572 0.007 RESID 61 (Q): H 8.111 8.111 8.186 -0.075 RESID 62 (Q): N 118.980 118.980 118.913 0.067 RESID 62 (Q): HA 4.129 4.129 4.020 0.109 RESID 62 (Q): C 177.624 177.624 178.357 -0.733 RESID 62 (Q): CA 57.636 57.636 58.679 -1.043 RESID 62 (Q): CB 28.636 28.636 28.597 0.039 RESID 62 (Q): H 8.203 8.203 8.569 -0.366 RESID 63 (A): N 122.712 122.712 121.442 1.270 RESID 63 (A): HA 4.206 4.206 4.169 0.037 RESID 63 (A): C 178.922 178.922 178.616 0.306 RESID 63 (A): CA 53.896 53.896 54.282 -0.386 RESID 63 (A): CB 18.459 18.459 18.192 0.267 RESID 63 (A): H 8.004 8.004 7.823 0.181 RESID 64 (A): N 120.813 120.813 121.265 -0.452 RESID 64 (A): HA 4.232 4.232 4.158 0.074 RESID 64 (A): C 178.732 178.732 178.920 -0.188 RESID 64 (A): CA 53.516 53.516 54.092 -0.576 RESID 64 (A): CB 18.630 18.630 19.196 -0.566 RESID 64 (A): H 7.837 7.837 7.665 0.172 RESID 65 (L): N 119.196 119.196 118.583 0.613 RESID 65 (L): HA 4.257 4.257 4.288 -0.031 RESID 65 (L): C 178.038 178.038 177.571 0.467 RESID 65 (L): CA 55.822 55.822 56.672 -0.851 RESID 65 (L): CB 42.264 42.264 42.133 0.131 RESID 65 (L): H 7.765 7.765 8.013 -0.248 RESID 66 (Q): N 119.365 119.365 115.262 4.103 RESID 66 (Q): HA 4.275 4.275 3.918 0.357 RESID 66 (Q): C 176.120 176.120 174.806 1.314 RESID 66 (Q): CA 56.067 56.067 56.266 -0.199 RESID 66 (Q): CB 29.132 29.132 26.022 3.110 RESID 66 (Q): H 7.967 7.967 8.253 -0.286 RESID 67 (K): N 121.521 121.521 117.446 4.075 RESID 67 (K): HA 4.309 4.309 3.895 0.414 RESID 67 (K): C 176.437 176.437 175.553 0.884 RESID 67 (K): CA 56.389 56.389 56.968 -0.579 RESID 67 (K): CB 33.041 33.041 31.604 1.437 RESID 67 (K): H 8.053 8.053 8.540 -0.487 RESID 68 (Q): N 121.970 121.970 115.966 6.004 RESID 68 (Q): HA 4.339 4.339 3.939 0.400 RESID 68 (Q): C 175.120 175.120 175.401 -0.281 RESID 68 (Q): CA 56.000 56.000 56.858 -0.858 RESID 68 (Q): CB 29.498 29.498 27.606 1.892 RESID 68 (Q): H 8.314 8.314 8.174 0.140 N HA C CA CB H RESID 3 (Q): 4.361 0.029 -1.347 -1.258 1.079 0.311 RESID 4 (K): 1.867 -0.201 -0.908 1.466 0.275 0.799 RESID 5 (Q): -3.016 0.065 0.221 0.111 -0.747 0.396 RESID 6 (Q): 0.567 0.047 0.689 0.147 0.496 -0.600 RESID 7 (I): 0.304 -0.301 -0.314 2.411 1.026 0.845 RESID 8 (M): -1.359 -0.097 -1.261 0.417 0.740 0.358 RESID 9 (A): -2.974 0.036 1.304 0.117 -0.022 -0.668 RESID 10 (A): -0.481 0.162 1.674 0.349 0.828 -0.100 RESID 11 (L): 2.271 -0.017 -0.252 0.641 -1.315 0.173 RESID 12 (N): -1.415 -0.016 1.094 -1.552 -1.092 0.465 RESID 13 (S): -1.733 0.235 -0.417 -0.325 -0.168 -0.540 RESID 14 (Q): 2.133 0.032 1.603 -0.147 -0.075 -0.271 RESID 15 (T): 0.552 -0.455 0.298 1.399 0.010 0.559 RESID 16 (A): -1.930 0.112 1.340 0.644 0.802 -0.549 RESID 17 (V): -0.600 -0.064 1.131 1.394 0.403 -0.278 RESID 18 (Q): -0.184 0.019 1.542 0.335 0.731 0.528 RESID 19 (F): -0.938 0.386 -0.491 -1.629 -2.235 0.242 RESID 20 (Q): 0.940 0.108 0.296 -0.074 -0.699 0.171 RESID 21 (Q): -0.393 -0.016 0.190 0.435 -0.370 0.116 RESID 22 (Y): -2.156 -0.071 0.339 1.214 0.274 -0.270 RESID 23 (A): -0.811 0.024 0.594 0.647 0.287 -0.075 RESID 24 (A): -1.644 -0.172 -0.155 0.172 -0.539 0.138 RESID 25 (Q): -1.522 -0.011 -0.595 -0.699 -0.450 -0.284 RESID 26 (Q): 0.650 -0.142 -0.062 -0.213 -0.365 -0.070 RESID 27 (Y): -3.093 0.212 -0.717 0.458 1.277 -0.388 RESID 28 (P): ----- -0.017 1.218 0.670 -1.031 ----- RESID 29 (G): -2.814 ----- -1.278 0.213 ----- 0.047 RESID 30 (N): -3.526 0.149 -1.665 -0.459 1.434 -0.262 RESID 31 (Y): 3.406 -0.278 0.319 0.712 0.945 0.724 RESID 32 (E): -0.329 -0.035 0.832 0.685 0.579 0.976 RESID 33 (Q): -0.997 -0.079 0.584 -0.681 -0.018 -0.660 RESID 34 (Q): -2.013 -0.237 -0.973 0.705 -1.121 -0.395 RESID 35 (Q): -3.716 -0.325 0.062 -0.003 -0.245 -0.206 RESID 36 (I): 0.380 -0.124 0.051 0.078 0.748 -0.640 RESID 37 (L): -0.597 0.236 0.203 -0.109 -0.264 -0.090 RESID 38 (I): -0.231 -0.142 -0.306 1.365 0.633 0.216 RESID 39 (R): -2.042 -0.059 0.962 0.279 0.129 -0.809 RESID 40 (Q): -0.103 0.053 0.927 0.431 -0.342 0.256 RESID 41 (L): 1.231 -0.002 -0.005 0.273 -1.021 0.535 RESID 42 (Q): 0.576 0.195 1.379 -0.176 -0.910 0.013 RESID 43 (E): 0.267 0.200 0.692 -0.019 -0.229 0.040 RESID 44 (Q): 1.026 0.081 0.661 0.042 0.108 0.075 RESID 45 (H): 0.875 0.003 -0.890 1.206 1.784 1.013 RESID 46 (Y): -1.200 -0.210 -1.334 0.149 -0.809 -0.261 RESID 47 (Q): -1.649 -0.064 0.709 -0.440 -0.349 -0.623 RESID 48 (Q): 0.207 -0.096 -0.517 -0.121 -0.039 0.229 RESID 49 (Y): -0.621 -0.546 -1.431 0.867 0.739 0.452 RESID 50 (M): -3.252 0.446 1.677 -0.127 -1.381 -0.269 RESID 51 (Q): 0.334 0.162 0.289 0.051 0.223 -0.340 RESID 52 (Q): -0.410 -0.017 0.265 0.402 -0.450 0.307 RESID 53 (L): -0.203 -0.009 1.239 0.108 0.591 0.233 RESID 54 (Y): -0.322 0.405 0.038 -1.731 -0.499 -0.668 RESID 55 (Q): -0.293 -0.225 0.741 -0.265 -0.358 -0.042 RESID 56 (V): 1.273 0.133 0.383 -0.094 0.364 0.864 RESID 57 (Q): 0.798 0.066 0.618 0.246 0.214 -0.355 RESID 58 (L): -0.668 -0.020 1.090 0.182 0.393 0.484 RESID 59 (A): 0.032 0.117 0.583 -0.330 -0.224 -0.056 RESID 60 (Q): 0.877 0.168 -0.174 -0.431 0.235 0.234 RESID 61 (Q): -0.167 0.231 -0.384 -1.084 0.007 -0.075 RESID 62 (Q): 0.067 0.109 -0.733 -1.043 0.039 -0.366 RESID 63 (A): 1.270 0.037 0.306 -0.386 0.267 0.181 RESID 64 (A): -0.452 0.074 -0.188 -0.576 -0.566 0.172 RESID 65 (L): 0.613 -0.031 0.467 -0.851 0.131 -0.248 RESID 66 (Q): 4.103 0.357 1.314 -0.199 3.110 -0.286 RESID 67 (K): 4.075 0.414 0.884 -0.579 1.437 -0.487 RESID 68 (Q): 6.004 0.400 -0.281 -0.858 1.892 0.140 DATA CS_STAT_INFO N RMS: 1.900 ppm Count: 65 Average Difference: 0.135 +/- 1.910 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 68 Average Difference: -0.033 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 67 Average Difference: -0.178 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 0.829 ppm Count: 67 Average Difference: -0.027 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 66 Average Difference: -0.116 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 65 Average Difference: -0.016 +/- 0.442 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.624 -0.177 RESID 2 (Q): C 176.144 176.144 176.533 -0.389 RESID 2 (Q): CA 56.209 56.209 55.858 0.350 RESID 2 (Q): CB 29.459 29.459 30.886 -1.427 RESID 3 (Q): N 122.052 122.052 126.831 -4.779 RESID 3 (Q): HA 4.323 4.323 4.018 0.305 RESID 3 (Q): C 176.988 176.988 176.980 0.008 RESID 3 (Q): CA 57.403 57.403 58.437 -1.034 RESID 3 (Q): CB 29.239 29.239 28.596 0.643 RESID 3 (Q): H 8.780 8.780 9.012 -0.232 RESID 4 (K): N 121.855 121.855 119.595 2.260 RESID 4 (K): HA 4.004 4.004 4.114 -0.110 RESID 4 (K): C 177.638 177.638 178.479 -0.841 RESID 4 (K): CA 60.239 60.239 59.063 1.176 RESID 4 (K): CB 32.699 32.699 32.060 0.639 RESID 4 (K): H 8.528 8.528 8.277 0.251 RESID 5 (Q): N 116.397 116.397 117.956 -1.559 RESID 5 (Q): HA 3.941 3.941 3.855 0.086 RESID 5 (Q): C 178.761 178.761 178.304 0.457 RESID 5 (Q): CA 59.349 59.349 59.405 -0.056 RESID 5 (Q): CB 27.950 27.950 28.248 -0.298 RESID 5 (Q): H 8.223 8.223 7.911 0.312 RESID 6 (Q): N 119.262 119.262 118.211 1.051 RESID 6 (Q): HA 4.128 4.128 4.155 -0.027 RESID 6 (Q): C 179.018 179.018 178.127 0.891 RESID 6 (Q): CA 59.089 59.089 58.654 0.435 RESID 6 (Q): CB 28.710 28.710 27.743 0.967 RESID 6 (Q): H 7.848 7.848 8.453 -0.605 RESID 7 (I): N 121.296 121.296 121.772 -0.476 RESID 7 (I): HA 3.583 3.583 3.859 -0.276 RESID 7 (I): C 177.833 177.833 178.188 -0.355 RESID 7 (I): CA 65.129 65.129 63.155 1.974 RESID 7 (I): CB 38.206 38.206 37.112 1.094 RESID 7 (I): H 8.095 8.095 7.256 0.839 RESID 8 (M): N 117.603 117.603 119.151 -1.548 RESID 8 (M): HA 3.985 3.985 4.021 -0.036 RESID 8 (M): C 177.355 177.355 178.825 -1.470 RESID 8 (M): CA 59.932 59.932 59.710 0.222 RESID 8 (M): CB 32.721 32.721 32.031 0.691 RESID 8 (M): H 8.672 8.672 8.298 0.374 RESID 9 (A): N 118.774 118.774 121.467 -2.693 RESID 9 (A): HA 4.046 4.046 4.011 0.035 RESID 9 (A): C 180.546 180.546 179.317 1.229 RESID 9 (A): CA 55.385 55.385 55.182 0.203 RESID 9 (A): CB 17.898 17.898 17.923 -0.025 RESID 9 (A): H 7.795 7.795 8.347 -0.552 RESID 10 (A): N 120.854 120.854 121.420 -0.566 RESID 10 (A): HA 4.205 4.205 4.091 0.114 RESID 10 (A): C 181.200 181.200 179.586 1.614 RESID 10 (A): CA 55.012 55.012 54.809 0.204 RESID 10 (A): CB 19.261 19.261 18.279 0.982 RESID 10 (A): H 7.438 7.438 7.588 -0.150 RESID 11 (L): N 120.775 120.775 118.797 1.978 RESID 11 (L): HA 3.748 3.748 3.718 0.030 RESID 11 (L): C 179.041 179.041 179.151 -0.110 RESID 11 (L): CA 58.346 58.346 58.023 0.323 RESID 11 (L): CB 39.977 39.977 41.188 -1.211 RESID 11 (L): H 8.757 8.757 8.601 0.156 RESID 12 (N): N 116.313 116.313 117.575 -1.262 RESID 12 (N): HA 4.564 4.564 4.496 0.068 RESID 12 (N): C 178.900 178.900 176.722 2.178 RESID 12 (N): CA 54.065 54.065 56.272 -2.207 RESID 12 (N): CB 36.993 36.993 38.683 -1.690 RESID 12 (N): H 8.850 8.850 8.558 0.292 RESID 13 (S): N 114.747 114.747 115.389 -0.642 RESID 13 (S): HA 4.370 4.370 4.190 0.180 RESID 13 (S): C 176.515 176.515 177.057 -0.542 RESID 13 (S): CA 61.141 61.141 61.213 -0.072 RESID 13 (S): CB 63.044 63.044 63.362 -0.318 RESID 13 (S): H 7.672 7.672 7.761 -0.089 RESID 14 (Q): N 119.954 119.954 118.387 1.567 RESID 14 (Q): HA 4.218 4.218 4.174 0.044 RESID 14 (Q): C 178.208 178.208 177.146 1.062 RESID 14 (Q): CA 57.749 57.749 57.893 -0.144 RESID 14 (Q): CB 28.700 28.700 28.721 -0.021 RESID 14 (Q): H 7.573 7.573 7.853 -0.280 RESID 15 (T): N 107.493 107.493 106.554 0.939 RESID 15 (T): HA 3.899 3.899 4.445 -0.546 RESID 15 (T): C 174.683 174.683 174.830 -0.147 RESID 15 (T): CA 61.551 61.551 59.799 1.752 RESID 15 (T): CB 69.226 69.226 69.451 -0.225 RESID 15 (T): H 7.741 7.741 7.341 0.400 RESID 16 (A): N 124.034 124.034 126.196 -2.162 RESID 16 (A): HA 4.135 4.135 4.045 0.090 RESID 16 (A): C 179.899 179.899 178.474 1.425 RESID 16 (A): CA 56.207 56.207 55.851 0.356 RESID 16 (A): CB 18.724 18.724 18.270 0.454 RESID 16 (A): H 6.873 6.873 7.402 -0.529 RESID 17 (V): N 117.150 117.150 118.098 -0.948 RESID 17 (V): HA 3.714 3.714 3.701 0.013 RESID 17 (V): C 178.537 178.537 177.288 1.249 RESID 17 (V): CA 66.508 66.508 65.292 1.216 RESID 17 (V): CB 31.693 31.693 31.591 0.102 RESID 17 (V): H 8.162 8.162 8.396 -0.234 RESID 18 (Q): N 119.489 119.489 119.828 -0.339 RESID 18 (Q): HA 4.057 4.057 4.025 0.032 RESID 18 (Q): C 180.429 180.429 178.916 1.513 RESID 18 (Q): CA 59.699 59.699 59.214 0.485 RESID 18 (Q): CB 29.186 29.186 28.440 0.746 RESID 18 (Q): H 8.451 8.451 8.015 0.436 RESID 19 (F): N 117.940 117.940 118.840 -0.900 RESID 19 (F): HA 4.830 4.830 4.485 0.345 RESID 19 (F): C 177.858 177.858 178.304 -0.446 RESID 19 (F): CA 57.029 57.029 58.569 -1.540 RESID 19 (F): CB 35.905 35.905 38.187 -2.282 RESID 19 (F): H 8.924 8.924 8.694 0.230 RESID 20 (Q): N 120.297 120.297 119.521 0.776 RESID 20 (Q): HA 4.106 4.106 4.003 0.103 RESID 20 (Q): C 178.986 178.986 178.665 0.321 RESID 20 (Q): CA 59.563 59.563 59.688 -0.125 RESID 20 (Q): CB 27.895 27.895 28.582 -0.687 RESID 20 (Q): H 8.264 8.264 8.065 0.199 RESID 21 (Q): N 118.595 118.595 119.006 -0.411 RESID 21 (Q): HA 4.082 4.082 4.111 -0.029 RESID 21 (Q): C 178.806 178.806 178.495 0.311 RESID 21 (Q): CA 59.170 59.170 58.566 0.604 RESID 21 (Q): CB 28.196 28.196 28.506 -0.310 RESID 21 (Q): H 8.527 8.527 8.451 0.076 RESID 22 (Y): N 119.594 119.594 121.312 -1.718 RESID 22 (Y): HA 4.247 4.247 4.132 0.115 RESID 22 (Y): C 177.789 177.789 177.066 0.723 RESID 22 (Y): CA 61.712 61.712 60.784 0.928 RESID 22 (Y): CB 38.724 38.724 38.245 0.479 RESID 22 (Y): H 7.843 7.843 8.215 -0.372 RESID 23 (A): N 120.663 120.663 121.157 -0.494 RESID 23 (A): HA 3.857 3.857 3.751 0.106 RESID 23 (A): C 179.319 179.319 178.692 0.627 RESID 23 (A): CA 55.589 55.589 54.873 0.716 RESID 23 (A): CB 18.482 18.482 18.208 0.274 RESID 23 (A): H 8.612 8.612 8.572 0.040 RESID 24 (A): N 119.002 119.002 121.225 -2.223 RESID 24 (A): HA 3.938 3.938 4.106 -0.168 RESID 24 (A): C 178.987 178.987 178.880 0.107 RESID 24 (A): CA 54.317 54.317 54.332 -0.015 RESID 24 (A): CB 17.891 17.891 18.793 -0.902 RESID 24 (A): H 8.168 8.168 8.057 0.111 RESID 25 (Q): N 115.599 115.599 116.341 -0.742 RESID 25 (Q): HA 4.004 4.004 4.030 -0.026 RESID 25 (Q): C 177.818 177.818 177.986 -0.168 RESID 25 (Q): CA 57.454 57.454 57.828 -0.374 RESID 25 (Q): CB 28.455 28.455 28.686 -0.231 RESID 25 (Q): H 7.300 7.300 7.728 -0.428 RESID 26 (Q): N 116.989 116.989 117.371 -0.382 RESID 26 (Q): HA 3.704 3.704 3.888 -0.184 RESID 26 (Q): C 175.979 175.979 175.863 0.116 RESID 26 (Q): CA 56.788 56.788 56.727 0.061 RESID 26 (Q): CB 29.080 29.080 29.556 -0.476 RESID 26 (Q): H 7.401 7.401 7.389 0.012 RESID 27 (Y): N 114.712 114.712 117.857 -3.145 RESID 27 (Y): HA 5.078 5.078 4.892 0.186 RESID 27 (Y): C 172.931 172.931 173.707 -0.776 RESID 27 (Y): CA 55.167 55.167 54.456 0.711 RESID 27 (Y): CB 39.660 39.660 38.214 1.446 RESID 27 (Y): H 7.675 7.675 8.040 -0.365 RESID 28 (P): HA 4.362 4.362 4.342 0.020 RESID 28 (P): C 179.333 179.333 177.888 1.445 RESID 28 (P): CA 64.394 64.394 64.085 0.309 RESID 28 (P): CB 31.254 31.254 32.366 -1.112 RESID 29 (G): N 110.091 110.091 113.140 -3.049 RESID 29 (G): C 173.218 173.218 174.823 -1.605 RESID 29 (G): CA 45.912 45.912 45.303 0.609 RESID 29 (G): H 8.826 8.826 8.755 0.071 RESID 30 (N): N 118.603 118.603 123.196 -4.593 RESID 30 (N): HA 4.999 4.999 4.849 0.150 RESID 30 (N): C 173.977 173.977 175.291 -1.314 RESID 30 (N): CA 51.185 51.185 51.438 -0.253 RESID 30 (N): CB 38.426 38.426 37.071 1.355 RESID 30 (N): H 7.293 7.293 7.796 -0.503 RESID 31 (Y): N 125.240 125.240 121.906 3.334 RESID 31 (Y): HA 3.898 3.898 4.210 -0.312 RESID 31 (Y): C 177.343 177.343 176.773 0.570 RESID 31 (Y): CA 61.811 61.811 61.204 0.607 RESID 31 (Y): CB 38.357 38.357 37.416 0.941 RESID 31 (Y): H 8.509 8.509 7.923 0.586 RESID 32 (E): N 118.993 118.993 118.311 0.682 RESID 32 (E): HA 3.900 3.900 3.799 0.101 RESID 32 (E): C 179.549 179.549 178.655 0.894 RESID 32 (E): CA 60.112 60.112 59.008 1.104 RESID 32 (E): CB 29.168 29.168 27.722 1.446 RESID 32 (E): H 8.714 8.714 7.694 1.020 RESID 33 (Q): N 117.037 117.037 118.980 -1.943 RESID 33 (Q): HA 3.733 3.733 3.904 -0.171 RESID 33 (Q): C 179.119 179.119 178.553 0.566 RESID 33 (Q): CA 57.702 57.702 58.265 -0.563 RESID 33 (Q): CB 27.626 27.626 27.643 -0.017 RESID 33 (Q): H 7.536 7.536 8.160 -0.624 RESID 34 (Q): N 117.723 117.723 119.881 -2.158 RESID 34 (Q): HA 3.811 3.811 4.054 -0.243 RESID 34 (Q): C 177.634 177.634 178.634 -1.000 RESID 34 (Q): CA 60.165 60.165 59.571 0.594 RESID 34 (Q): CB 27.501 27.501 28.611 -1.110 RESID 34 (Q): H 7.968 7.968 8.516 -0.548 RESID 35 (Q): N 115.293 115.293 118.869 -3.576 RESID 35 (Q): HA 3.791 3.791 4.118 -0.327 RESID 35 (Q): C 178.757 178.757 178.714 0.043 RESID 35 (Q): CA 58.610 58.610 58.666 -0.056 RESID 35 (Q): CB 28.205 28.205 28.480 -0.275 RESID 35 (Q): H 7.870 7.870 8.165 -0.295 RESID 36 (I): N 120.769 120.769 120.585 0.184 RESID 36 (I): HA 3.564 3.564 3.671 -0.107 RESID 36 (I): C 178.273 178.273 178.208 0.065 RESID 36 (I): CA 65.236 65.236 65.229 0.007 RESID 36 (I): CB 38.373 38.373 37.715 0.658 RESID 36 (I): H 7.503 7.503 8.027 -0.524 RESID 37 (L): N 121.056 121.056 121.404 -0.348 RESID 37 (L): HA 4.309 4.309 4.041 0.268 RESID 37 (L): C 178.348 178.348 178.266 0.082 RESID 37 (L): CA 57.734 57.734 57.950 -0.216 RESID 37 (L): CB 41.516 41.516 41.795 -0.279 RESID 37 (L): H 7.678 7.678 8.098 -0.420 RESID 38 (I): N 119.334 119.334 119.747 -0.413 RESID 38 (I): HA 3.341 3.341 3.464 -0.123 RESID 38 (I): C 177.371 177.371 177.978 -0.607 RESID 38 (I): CA 67.085 67.085 65.696 1.389 RESID 38 (I): CB 38.349 38.349 37.578 0.771 RESID 38 (I): H 8.702 8.702 8.403 0.299 RESID 39 (R): N 117.798 117.798 119.784 -1.986 RESID 39 (R): HA 4.215 4.215 4.260 -0.045 RESID 39 (R): C 179.555 179.555 179.279 0.276 RESID 39 (R): CA 59.459 59.459 59.884 -0.425 RESID 39 (R): CB 29.752 29.752 29.992 -0.240 RESID 39 (R): H 7.739 7.739 8.433 -0.694 RESID 40 (Q): N 119.432 119.432 118.951 0.481 RESID 40 (Q): HA 4.137 4.137 4.030 0.107 RESID 40 (Q): C 179.522 179.522 178.540 0.982 RESID 40 (Q): CA 59.260 59.260 59.054 0.206 RESID 40 (Q): CB 28.358 28.358 28.565 -0.207 RESID 40 (Q): H 7.811 7.811 7.597 0.214 RESID 41 (L): N 121.592 121.592 120.406 1.186 RESID 41 (L): HA 3.687 3.687 3.809 -0.122 RESID 41 (L): C 178.974 178.974 178.944 0.030 RESID 41 (L): CA 57.963 57.963 57.586 0.377 RESID 41 (L): CB 39.852 39.852 40.790 -0.938 RESID 41 (L): H 8.648 8.648 8.004 0.644 RESID 42 (Q): N 119.054 119.054 118.851 0.203 RESID 42 (Q): HA 4.544 4.544 4.306 0.238 RESID 42 (Q): C 180.176 180.176 178.812 1.364 RESID 42 (Q): CA 59.234 59.234 59.564 -0.330 RESID 42 (Q): CB 27.920 27.920 28.748 -0.828 RESID 42 (Q): H 8.641 8.641 8.571 0.070 RESID 43 (E): N 121.517 121.517 121.062 0.455 RESID 43 (E): HA 4.236 4.236 4.057 0.179 RESID 43 (E): C 179.721 179.721 178.975 0.746 RESID 43 (E): CA 59.667 59.667 59.603 0.064 RESID 43 (E): CB 29.258 29.258 29.530 -0.272 RESID 43 (E): H 8.111 8.111 7.993 0.118 RESID 44 (Q): N 119.240 119.240 118.343 0.897 RESID 44 (Q): HA 4.116 4.116 4.012 0.104 RESID 44 (Q): C 179.012 179.012 178.393 0.619 RESID 44 (Q): CA 59.149 59.149 59.177 -0.028 RESID 44 (Q): CB 28.854 28.854 28.737 0.117 RESID 44 (Q): H 8.372 8.372 8.218 0.154 RESID 45 (H): N 121.705 121.705 120.541 1.164 RESID 45 (H): HA 4.280 4.280 4.291 -0.011 RESID 45 (H): C 176.395 176.395 177.330 -0.935 RESID 45 (H): CA 60.359 60.359 59.070 1.289 RESID 45 (H): CB 32.325 32.325 30.572 1.753 RESID 45 (H): H 9.472 9.472 8.467 1.005 RESID 46 (Y): N 119.039 119.039 120.727 -1.688 RESID 46 (Y): HA 3.849 3.849 4.053 -0.204 RESID 46 (Y): C 176.664 176.664 178.019 -1.355 RESID 46 (Y): CA 62.251 62.251 61.843 0.408 RESID 46 (Y): CB 37.672 37.672 38.448 -0.776 RESID 46 (Y): H 8.253 8.253 8.327 -0.074 RESID 47 (Q): N 116.407 116.407 117.512 -1.105 RESID 47 (Q): HA 3.784 3.784 3.850 -0.066 RESID 47 (Q): C 179.048 179.048 178.669 0.379 RESID 47 (Q): CA 58.949 58.949 58.997 -0.048 RESID 47 (Q): CB 28.181 28.181 28.038 0.143 RESID 47 (Q): H 7.814 7.814 8.477 -0.663 RESID 48 (Q): N 119.803 119.803 120.103 -0.300 RESID 48 (Q): HA 3.977 3.977 4.125 -0.148 RESID 48 (Q): C 177.741 177.741 178.258 -0.517 RESID 48 (Q): CA 58.314 58.314 58.248 0.066 RESID 48 (Q): CB 28.328 28.328 28.358 -0.030 RESID 48 (Q): H 8.645 8.645 8.563 0.082 RESID 49 (Y): N 121.342 121.342 121.692 -0.350 RESID 49 (Y): HA 3.640 3.640 4.143 -0.503 RESID 49 (Y): C 176.021 176.021 177.550 -1.529 RESID 49 (Y): CA 62.109 62.109 61.456 0.653 RESID 49 (Y): CB 38.907 38.907 38.217 0.690 RESID 49 (Y): H 9.105 9.105 8.534 0.571 RESID 50 (M): N 115.522 115.522 118.548 -3.026 RESID 50 (M): HA 4.040 4.040 3.631 0.409 RESID 50 (M): C 179.841 179.841 178.115 1.726 RESID 50 (M): CA 56.623 56.623 58.515 -1.892 RESID 50 (M): CB 30.099 30.099 32.145 -2.046 RESID 50 (M): H 8.060 8.060 8.371 -0.311 RESID 51 (Q): N 118.942 118.942 118.579 0.363 RESID 51 (Q): HA 4.065 4.065 3.881 0.184 RESID 51 (Q): C 178.707 178.707 178.419 0.288 RESID 51 (Q): CA 58.941 58.941 59.468 -0.527 RESID 51 (Q): CB 28.489 28.489 28.480 0.009 RESID 51 (Q): H 7.830 7.830 7.931 -0.101 RESID 52 (Q): N 119.210 119.210 119.598 -0.388 RESID 52 (Q): HA 4.057 4.057 4.095 -0.038 RESID 52 (Q): C 178.738 178.738 178.560 0.178 RESID 52 (Q): CA 58.749 58.749 58.072 0.677 RESID 52 (Q): CB 28.403 28.403 28.370 0.033 RESID 52 (Q): H 8.187 8.187 8.095 0.092 RESID 53 (L): N 121.233 121.233 121.321 -0.088 RESID 53 (L): HA 3.841 3.841 3.850 -0.009 RESID 53 (L): C 179.191 179.191 177.977 1.214 RESID 53 (L): CA 57.745 57.745 57.741 0.004 RESID 53 (L): CB 41.866 41.866 41.179 0.687 RESID 53 (L): H 8.441 8.441 8.155 0.286 RESID 54 (Y): N 118.505 118.505 119.260 -0.755 RESID 54 (Y): HA 4.318 4.318 3.926 0.392 RESID 54 (Y): C 177.535 177.535 177.629 -0.094 RESID 54 (Y): CA 60.477 60.477 62.464 -1.987 RESID 54 (Y): CB 37.786 37.786 38.238 -0.452 RESID 54 (Y): H 7.819 7.819 8.046 -0.227 RESID 55 (Q): N 117.299 117.299 117.448 -0.149 RESID 55 (Q): HA 3.899 3.899 4.079 -0.180 RESID 55 (Q): C 179.041 179.041 178.348 0.693 RESID 55 (Q): CA 58.709 58.709 58.880 -0.171 RESID 55 (Q): CB 28.215 28.215 28.521 -0.306 RESID 55 (Q): H 7.735 7.735 7.757 -0.022 RESID 56 (V): N 120.879 120.879 120.505 0.374 RESID 56 (V): HA 3.792 3.792 3.571 0.221 RESID 56 (V): C 178.262 178.262 177.727 0.535 RESID 56 (V): CA 65.942 65.942 66.504 -0.562 RESID 56 (V): CB 31.879 31.879 31.717 0.162 RESID 56 (V): H 8.014 8.014 7.713 0.301 RESID 57 (Q): N 120.513 120.513 119.445 1.068 RESID 57 (Q): HA 4.060 4.060 4.236 -0.176 RESID 57 (Q): C 178.772 178.772 178.318 0.454 RESID 57 (Q): CA 58.616 58.616 58.145 0.471 RESID 57 (Q): CB 27.985 27.985 27.945 0.040 RESID 57 (Q): H 8.103 8.103 8.291 -0.188 RESID 58 (L): N 121.244 121.244 121.351 -0.107 RESID 58 (L): HA 4.005 4.005 3.988 0.017 RESID 58 (L): C 179.134 179.134 178.209 0.925 RESID 58 (L): CA 57.506 57.506 57.184 0.322 RESID 58 (L): CB 41.803 41.803 41.271 0.532 RESID 58 (L): H 8.176 8.176 7.669 0.507 RESID 59 (A): N 121.608 121.608 121.318 0.290 RESID 59 (A): HA 4.165 4.165 3.908 0.257 RESID 59 (A): C 180.497 180.497 179.906 0.591 RESID 59 (A): CA 54.582 54.582 55.238 -0.656 RESID 59 (A): CB 18.053 18.053 18.136 -0.083 RESID 59 (A): H 7.833 7.833 7.963 -0.130 RESID 60 (Q): N 118.335 118.335 117.738 0.597 RESID 60 (Q): HA 4.148 4.148 3.925 0.223 RESID 60 (Q): C 178.334 178.334 178.451 -0.117 RESID 60 (Q): CA 57.977 57.977 58.759 -0.782 RESID 60 (Q): CB 28.435 28.435 28.651 -0.216 RESID 60 (Q): H 8.081 8.081 7.972 0.109 RESID 61 (Q): N 120.206 120.206 119.900 0.306 RESID 61 (Q): HA 4.162 4.162 3.961 0.201 RESID 61 (Q): C 178.002 178.002 178.544 -0.542 RESID 61 (Q): CA 57.905 57.905 58.887 -0.982 RESID 61 (Q): CB 28.579 28.579 28.548 0.031 RESID 61 (Q): H 8.111 8.111 8.050 0.061 RESID 62 (Q): N 118.980 118.980 118.324 0.656 RESID 62 (Q): HA 4.129 4.129 4.030 0.099 RESID 62 (Q): C 177.624 177.624 178.258 -0.634 RESID 62 (Q): CA 57.636 57.636 58.781 -1.145 RESID 62 (Q): CB 28.636 28.636 28.526 0.110 RESID 62 (Q): H 8.203 8.203 8.573 -0.370 RESID 63 (A): N 122.712 122.712 121.566 1.146 RESID 63 (A): HA 4.206 4.206 4.162 0.044 RESID 63 (A): C 178.922 178.922 178.811 0.111 RESID 63 (A): CA 53.896 53.896 54.336 -0.440 RESID 63 (A): CB 18.459 18.459 18.166 0.293 RESID 63 (A): H 8.004 8.004 7.842 0.162 RESID 64 (A): N 120.813 120.813 120.429 0.384 RESID 64 (A): HA 4.232 4.232 4.170 0.062 RESID 64 (A): C 178.732 178.732 178.619 0.113 RESID 64 (A): CA 53.516 53.516 54.066 -0.549 RESID 64 (A): CB 18.630 18.630 19.212 -0.582 RESID 64 (A): H 7.837 7.837 7.634 0.203 RESID 65 (L): N 119.196 119.196 118.183 1.013 RESID 65 (L): HA 4.257 4.257 4.338 -0.081 RESID 65 (L): C 178.038 178.038 177.976 0.062 RESID 65 (L): CA 55.822 55.822 55.938 -0.116 RESID 65 (L): CB 42.264 42.264 42.399 -0.135 RESID 65 (L): H 7.765 7.765 7.585 0.180 RESID 66 (Q): N 119.365 119.365 113.975 5.390 RESID 66 (Q): HA 4.275 4.275 3.920 0.355 RESID 66 (Q): C 176.120 176.120 177.092 -0.972 RESID 66 (Q): CA 56.067 56.067 57.128 -1.061 RESID 66 (Q): CB 29.132 29.132 26.972 2.160 RESID 66 (Q): H 7.967 7.967 8.243 -0.276 RESID 67 (K): N 121.521 121.521 120.142 1.379 RESID 67 (K): HA 4.309 4.309 4.211 0.098 RESID 67 (K): C 176.437 176.437 176.105 0.332 RESID 67 (K): CA 56.389 56.389 55.619 0.770 RESID 67 (K): CB 33.041 33.041 31.228 1.813 RESID 67 (K): H 8.053 8.053 8.168 -0.115 RESID 68 (Q): N 121.970 121.970 119.357 2.613 RESID 68 (Q): HA 4.339 4.339 3.914 0.425 RESID 68 (Q): C 175.120 175.120 175.522 -0.402 RESID 68 (Q): CA 56.000 56.000 56.418 -0.418 RESID 68 (Q): CB 29.498 29.498 27.735 1.763 RESID 68 (Q): H 8.314 8.314 7.929 0.385 N HA C CA CB H RESID 3 (Q): -4.779 0.305 0.008 -1.034 0.643 -0.232 RESID 4 (K): 2.260 -0.110 -0.841 1.176 0.639 0.251 RESID 5 (Q): -1.559 0.086 0.457 -0.056 -0.298 0.312 RESID 6 (Q): 1.051 -0.027 0.891 0.435 0.967 -0.605 RESID 7 (I): -0.476 -0.276 -0.355 1.974 1.094 0.839 RESID 8 (M): -1.548 -0.036 -1.470 0.222 0.691 0.374 RESID 9 (A): -2.693 0.035 1.229 0.203 -0.025 -0.552 RESID 10 (A): -0.566 0.114 1.614 0.204 0.982 -0.150 RESID 11 (L): 1.978 0.030 -0.110 0.323 -1.211 0.156 RESID 12 (N): -1.262 0.068 2.178 -2.207 -1.690 0.292 RESID 13 (S): -0.642 0.180 -0.542 -0.072 -0.318 -0.089 RESID 14 (Q): 1.567 0.044 1.062 -0.144 -0.021 -0.280 RESID 15 (T): 0.939 -0.546 -0.147 1.752 -0.225 0.400 RESID 16 (A): -2.162 0.090 1.425 0.356 0.454 -0.529 RESID 17 (V): -0.948 0.013 1.249 1.216 0.102 -0.234 RESID 18 (Q): -0.339 0.032 1.513 0.485 0.746 0.436 RESID 19 (F): -0.900 0.345 -0.446 -1.540 -2.282 0.230 RESID 20 (Q): 0.776 0.103 0.321 -0.125 -0.687 0.199 RESID 21 (Q): -0.411 -0.029 0.311 0.604 -0.310 0.076 RESID 22 (Y): -1.718 0.115 0.723 0.928 0.479 -0.372 RESID 23 (A): -0.494 0.106 0.627 0.716 0.274 0.040 RESID 24 (A): -2.223 -0.168 0.107 -0.015 -0.902 0.111 RESID 25 (Q): -0.742 -0.026 -0.168 -0.374 -0.231 -0.428 RESID 26 (Q): -0.382 -0.184 0.116 0.061 -0.476 0.012 RESID 27 (Y): -3.145 0.186 -0.776 0.711 1.446 -0.365 RESID 28 (P): ----- 0.020 1.445 0.309 -1.112 ----- RESID 29 (G): -3.049 ----- -1.605 0.609 ----- 0.071 RESID 30 (N): -4.593 0.150 -1.314 -0.253 1.355 -0.503 RESID 31 (Y): 3.334 -0.312 0.570 0.607 0.941 0.586 RESID 32 (E): 0.682 0.101 0.894 1.104 1.446 1.020 RESID 33 (Q): -1.943 -0.171 0.566 -0.563 -0.017 -0.624 RESID 34 (Q): -2.158 -0.243 -1.000 0.594 -1.110 -0.548 RESID 35 (Q): -3.576 -0.327 0.043 -0.056 -0.275 -0.295 RESID 36 (I): 0.184 -0.107 0.065 0.007 0.658 -0.524 RESID 37 (L): -0.348 0.268 0.082 -0.216 -0.279 -0.420 RESID 38 (I): -0.413 -0.123 -0.607 1.389 0.771 0.299 RESID 39 (R): -1.986 -0.045 0.276 -0.425 -0.240 -0.694 RESID 40 (Q): 0.481 0.107 0.982 0.206 -0.207 0.214 RESID 41 (L): 1.186 -0.122 0.030 0.377 -0.938 0.644 RESID 42 (Q): 0.203 0.238 1.364 -0.330 -0.828 0.070 RESID 43 (E): 0.455 0.179 0.746 0.064 -0.272 0.118 RESID 44 (Q): 0.897 0.104 0.619 -0.028 0.117 0.154 RESID 45 (H): 1.164 -0.011 -0.935 1.289 1.753 1.005 RESID 46 (Y): -1.688 -0.204 -1.355 0.408 -0.776 -0.074 RESID 47 (Q): -1.105 -0.066 0.379 -0.048 0.143 -0.663 RESID 48 (Q): -0.300 -0.148 -0.517 0.066 -0.030 0.082 RESID 49 (Y): -0.350 -0.503 -1.529 0.653 0.690 0.571 RESID 50 (M): -3.026 0.409 1.726 -1.892 -2.046 -0.311 RESID 51 (Q): 0.363 0.184 0.288 -0.527 0.009 -0.101 RESID 52 (Q): -0.388 -0.038 0.178 0.677 0.033 0.092 RESID 53 (L): -0.088 -0.009 1.214 0.004 0.687 0.286 RESID 54 (Y): -0.755 0.392 -0.094 -1.987 -0.452 -0.227 RESID 55 (Q): -0.149 -0.180 0.693 -0.171 -0.306 -0.022 RESID 56 (V): 0.374 0.221 0.535 -0.562 0.162 0.301 RESID 57 (Q): 1.068 -0.176 0.454 0.471 0.040 -0.188 RESID 58 (L): -0.107 0.017 0.925 0.322 0.532 0.507 RESID 59 (A): 0.290 0.257 0.591 -0.656 -0.083 -0.130 RESID 60 (Q): 0.597 0.223 -0.117 -0.782 -0.216 0.109 RESID 61 (Q): 0.306 0.201 -0.542 -0.982 0.031 0.061 RESID 62 (Q): 0.656 0.099 -0.634 -1.145 0.110 -0.370 RESID 63 (A): 1.146 0.044 0.111 -0.440 0.293 0.162 RESID 64 (A): 0.384 0.062 0.113 -0.549 -0.582 0.203 RESID 65 (L): 1.013 -0.081 0.062 -0.116 -0.135 0.180 RESID 66 (Q): 5.390 0.355 -0.972 -1.061 2.160 -0.276 RESID 67 (K): 1.379 0.098 0.332 0.770 1.813 -0.115 RESID 68 (Q): 2.613 0.425 -0.402 -0.418 1.763 0.385 DATA CS_STAT_INFO N RMS: 1.777 ppm Count: 65 Average Difference: 0.312 +/- 1.763 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 68 Average Difference: -0.032 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 67 Average Difference: -0.183 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.807 ppm Count: 67 Average Difference: -0.043 +/- 0.812 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 66 Average Difference: -0.061 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 65 Average Difference: -0.014 +/- 0.396 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.608 -0.161 RESID 2 (Q): C 176.144 176.144 175.468 0.676 RESID 2 (Q): CA 56.209 56.209 54.886 1.323 RESID 2 (Q): CB 29.459 29.459 31.146 -1.687 RESID 3 (Q): N 122.052 122.052 121.341 0.711 RESID 3 (Q): HA 4.323 4.323 4.229 0.094 RESID 3 (Q): C 176.988 176.988 177.820 -0.832 RESID 3 (Q): CA 57.403 57.403 58.705 -1.302 RESID 3 (Q): CB 29.239 29.239 28.687 0.552 RESID 3 (Q): H 8.780 8.780 8.758 0.022 RESID 4 (K): N 121.855 121.855 119.568 2.287 RESID 4 (K): HA 4.004 4.004 3.978 0.026 RESID 4 (K): C 177.638 177.638 178.514 -0.876 RESID 4 (K): CA 60.239 60.239 59.217 1.022 RESID 4 (K): CB 32.699 32.699 31.839 0.860 RESID 4 (K): H 8.528 8.528 8.258 0.270 RESID 5 (Q): N 116.397 116.397 118.026 -1.629 RESID 5 (Q): HA 3.941 3.941 3.964 -0.023 RESID 5 (Q): C 178.761 178.761 178.274 0.487 RESID 5 (Q): CA 59.349 59.349 58.987 0.362 RESID 5 (Q): CB 27.950 27.950 28.237 -0.287 RESID 5 (Q): H 8.223 8.223 7.843 0.380 RESID 6 (Q): N 119.262 119.262 118.788 0.474 RESID 6 (Q): HA 4.128 4.128 4.115 0.013 RESID 6 (Q): C 179.018 179.018 178.426 0.592 RESID 6 (Q): CA 59.089 59.089 58.652 0.437 RESID 6 (Q): CB 28.710 28.710 28.068 0.642 RESID 6 (Q): H 7.848 7.848 7.749 0.099 RESID 7 (I): N 121.296 121.296 121.979 -0.683 RESID 7 (I): HA 3.583 3.583 3.874 -0.291 RESID 7 (I): C 177.833 177.833 178.233 -0.400 RESID 7 (I): CA 65.129 65.129 63.248 1.881 RESID 7 (I): CB 38.206 38.206 37.118 1.088 RESID 7 (I): H 8.095 8.095 7.405 0.690 RESID 8 (M): N 117.603 117.603 118.967 -1.364 RESID 8 (M): HA 3.985 3.985 4.050 -0.065 RESID 8 (M): C 177.355 177.355 178.595 -1.240 RESID 8 (M): CA 59.932 59.932 59.486 0.446 RESID 8 (M): CB 32.721 32.721 31.995 0.726 RESID 8 (M): H 8.672 8.672 8.396 0.276 RESID 9 (A): N 118.774 118.774 121.639 -2.865 RESID 9 (A): HA 4.046 4.046 4.010 0.036 RESID 9 (A): C 180.546 180.546 179.239 1.307 RESID 9 (A): CA 55.385 55.385 55.239 0.146 RESID 9 (A): CB 17.898 17.898 17.915 -0.017 RESID 9 (A): H 7.795 7.795 8.461 -0.666 RESID 10 (A): N 120.854 120.854 121.435 -0.581 RESID 10 (A): HA 4.205 4.205 4.031 0.174 RESID 10 (A): C 181.200 181.200 179.500 1.700 RESID 10 (A): CA 55.012 55.012 54.707 0.305 RESID 10 (A): CB 19.261 19.261 18.460 0.801 RESID 10 (A): H 7.438 7.438 7.544 -0.106 RESID 11 (L): N 120.775 120.775 118.570 2.205 RESID 11 (L): HA 3.748 3.748 3.789 -0.041 RESID 11 (L): C 179.041 179.041 179.279 -0.238 RESID 11 (L): CA 58.346 58.346 57.862 0.484 RESID 11 (L): CB 39.977 39.977 41.196 -1.218 RESID 11 (L): H 8.757 8.757 8.657 0.100 RESID 12 (N): N 116.313 116.313 118.353 -2.040 RESID 12 (N): HA 4.564 4.564 4.591 -0.027 RESID 12 (N): C 178.900 178.900 177.881 1.019 RESID 12 (N): CA 54.065 54.065 55.835 -1.770 RESID 12 (N): CB 36.993 36.993 37.959 -0.966 RESID 12 (N): H 8.850 8.850 8.464 0.386 RESID 13 (S): N 114.747 114.747 116.474 -1.727 RESID 13 (S): HA 4.370 4.370 4.151 0.219 RESID 13 (S): C 176.515 176.515 176.885 -0.370 RESID 13 (S): CA 61.141 61.141 61.394 -0.253 RESID 13 (S): CB 63.044 63.044 63.227 -0.183 RESID 13 (S): H 7.672 7.672 7.945 -0.273 RESID 14 (Q): N 119.954 119.954 119.035 0.919 RESID 14 (Q): HA 4.218 4.218 4.193 0.025 RESID 14 (Q): C 178.208 178.208 176.703 1.505 RESID 14 (Q): CA 57.749 57.749 58.069 -0.320 RESID 14 (Q): CB 28.700 28.700 28.614 0.086 RESID 14 (Q): H 7.573 7.573 7.892 -0.319 RESID 15 (T): N 107.493 107.493 105.978 1.515 RESID 15 (T): HA 3.899 3.899 4.429 -0.530 RESID 15 (T): C 174.683 174.683 174.779 -0.096 RESID 15 (T): CA 61.551 61.551 59.762 1.789 RESID 15 (T): CB 69.226 69.226 69.170 0.056 RESID 15 (T): H 7.741 7.741 7.205 0.536 RESID 16 (A): N 124.034 124.034 125.802 -1.768 RESID 16 (A): HA 4.135 4.135 4.021 0.114 RESID 16 (A): C 179.899 179.899 178.625 1.274 RESID 16 (A): CA 56.207 56.207 55.540 0.667 RESID 16 (A): CB 18.724 18.724 17.969 0.755 RESID 16 (A): H 6.873 6.873 7.449 -0.576 RESID 17 (V): N 117.150 117.150 118.507 -1.357 RESID 17 (V): HA 3.714 3.714 3.677 0.037 RESID 17 (V): C 178.537 178.537 177.188 1.349 RESID 17 (V): CA 66.508 66.508 65.134 1.374 RESID 17 (V): CB 31.693 31.693 31.503 0.190 RESID 17 (V): H 8.162 8.162 8.434 -0.272 RESID 18 (Q): N 119.489 119.489 119.253 0.236 RESID 18 (Q): HA 4.057 4.057 4.032 0.025 RESID 18 (Q): C 180.429 180.429 178.629 1.800 RESID 18 (Q): CA 59.699 59.699 59.094 0.605 RESID 18 (Q): CB 29.186 29.186 28.351 0.835 RESID 18 (Q): H 8.451 8.451 7.855 0.596 RESID 19 (F): N 117.940 117.940 118.814 -0.874 RESID 19 (F): HA 4.830 4.830 4.424 0.406 RESID 19 (F): C 177.858 177.858 178.375 -0.517 RESID 19 (F): CA 57.029 57.029 58.845 -1.816 RESID 19 (F): CB 35.905 35.905 38.123 -2.218 RESID 19 (F): H 8.924 8.924 8.626 0.298 RESID 20 (Q): N 120.297 120.297 119.314 0.983 RESID 20 (Q): HA 4.106 4.106 3.983 0.123 RESID 20 (Q): C 178.986 178.986 178.669 0.317 RESID 20 (Q): CA 59.563 59.563 59.678 -0.115 RESID 20 (Q): CB 27.895 27.895 28.511 -0.616 RESID 20 (Q): H 8.264 8.264 8.175 0.089 RESID 21 (Q): N 118.595 118.595 119.447 -0.852 RESID 21 (Q): HA 4.082 4.082 4.064 0.018 RESID 21 (Q): C 178.806 178.806 178.658 0.148 RESID 21 (Q): CA 59.170 59.170 59.067 0.103 RESID 21 (Q): CB 28.196 28.196 28.890 -0.694 RESID 21 (Q): H 8.527 8.527 8.310 0.217 RESID 22 (Y): N 119.594 119.594 121.498 -1.904 RESID 22 (Y): HA 4.247 4.247 4.545 -0.298 RESID 22 (Y): C 177.789 177.789 177.355 0.434 RESID 22 (Y): CA 61.712 61.712 59.812 1.900 RESID 22 (Y): CB 38.724 38.724 38.440 0.284 RESID 22 (Y): H 7.843 7.843 8.152 -0.309 RESID 23 (A): N 120.663 120.663 121.464 -0.801 RESID 23 (A): HA 3.857 3.857 3.739 0.118 RESID 23 (A): C 179.319 179.319 178.720 0.599 RESID 23 (A): CA 55.589 55.589 54.910 0.680 RESID 23 (A): CB 18.482 18.482 18.191 0.291 RESID 23 (A): H 8.612 8.612 8.607 0.005 RESID 24 (A): N 119.002 119.002 120.602 -1.600 RESID 24 (A): HA 3.938 3.938 4.114 -0.175 RESID 24 (A): C 178.987 178.987 179.284 -0.297 RESID 24 (A): CA 54.317 54.317 54.205 0.112 RESID 24 (A): CB 17.891 17.891 18.489 -0.598 RESID 24 (A): H 8.168 8.168 8.102 0.066 RESID 25 (Q): N 115.599 115.599 117.246 -1.647 RESID 25 (Q): HA 4.004 4.004 4.025 -0.021 RESID 25 (Q): C 177.818 177.818 178.418 -0.600 RESID 25 (Q): CA 57.454 57.454 58.199 -0.745 RESID 25 (Q): CB 28.455 28.455 28.876 -0.421 RESID 25 (Q): H 7.300 7.300 7.592 -0.292 RESID 26 (Q): N 116.989 116.989 116.407 0.582 RESID 26 (Q): HA 3.704 3.704 3.885 -0.181 RESID 26 (Q): C 175.979 175.979 176.051 -0.072 RESID 26 (Q): CA 56.788 56.788 57.152 -0.364 RESID 26 (Q): CB 29.080 29.080 29.549 -0.469 RESID 26 (Q): H 7.401 7.401 7.368 0.033 RESID 27 (Y): N 114.712 114.712 117.778 -3.066 RESID 27 (Y): HA 5.078 5.078 4.870 0.208 RESID 27 (Y): C 172.931 172.931 173.644 -0.713 RESID 27 (Y): CA 55.167 55.167 54.721 0.446 RESID 27 (Y): CB 39.660 39.660 38.363 1.297 RESID 27 (Y): H 7.675 7.675 8.060 -0.385 RESID 28 (P): HA 4.362 4.362 4.362 0.000 RESID 28 (P): C 179.333 179.333 177.960 1.373 RESID 28 (P): CA 64.394 64.394 64.197 0.197 RESID 28 (P): CB 31.254 31.254 32.346 -1.093 RESID 29 (G): N 110.091 110.091 112.168 -2.077 RESID 29 (G): C 173.218 173.218 174.616 -1.398 RESID 29 (G): CA 45.912 45.912 45.218 0.694 RESID 29 (G): H 8.826 8.826 8.713 0.113 RESID 30 (N): N 118.603 118.603 122.440 -3.837 RESID 30 (N): HA 4.999 4.999 4.805 0.194 RESID 30 (N): C 173.977 173.977 175.884 -1.907 RESID 30 (N): CA 51.185 51.185 50.874 0.311 RESID 30 (N): CB 38.426 38.426 37.920 0.506 RESID 30 (N): H 7.293 7.293 7.667 -0.374 RESID 31 (Y): N 125.240 125.240 122.999 2.241 RESID 31 (Y): HA 3.898 3.898 4.266 -0.368 RESID 31 (Y): C 177.343 177.343 177.135 0.208 RESID 31 (Y): CA 61.811 61.811 60.101 1.710 RESID 31 (Y): CB 38.357 38.357 37.356 1.001 RESID 31 (Y): H 8.509 8.509 8.045 0.464 RESID 32 (E): N 118.993 118.993 119.998 -1.005 RESID 32 (E): HA 3.900 3.900 3.902 -0.002 RESID 32 (E): C 179.549 179.549 178.890 0.659 RESID 32 (E): CA 60.112 60.112 59.136 0.976 RESID 32 (E): CB 29.168 29.168 29.037 0.131 RESID 32 (E): H 8.714 8.714 7.319 1.395 RESID 33 (Q): N 117.037 117.037 118.444 -1.407 RESID 33 (Q): HA 3.733 3.733 3.764 -0.031 RESID 33 (Q): C 179.119 179.119 178.618 0.501 RESID 33 (Q): CA 57.702 57.702 58.255 -0.553 RESID 33 (Q): CB 27.626 27.626 27.988 -0.362 RESID 33 (Q): H 7.536 7.536 8.275 -0.739 RESID 34 (Q): N 117.723 117.723 119.431 -1.708 RESID 34 (Q): HA 3.811 3.811 4.018 -0.207 RESID 34 (Q): C 177.634 177.634 178.601 -0.967 RESID 34 (Q): CA 60.165 60.165 59.415 0.750 RESID 34 (Q): CB 27.501 27.501 28.582 -1.081 RESID 34 (Q): H 7.968 7.968 8.251 -0.283 RESID 35 (Q): N 115.293 115.293 119.003 -3.710 RESID 35 (Q): HA 3.791 3.791 4.101 -0.310 RESID 35 (Q): C 178.757 178.757 178.669 0.088 RESID 35 (Q): CA 58.610 58.610 58.633 -0.023 RESID 35 (Q): CB 28.205 28.205 28.461 -0.256 RESID 35 (Q): H 7.870 7.870 8.039 -0.169 RESID 36 (I): N 120.769 120.769 120.466 0.303 RESID 36 (I): HA 3.564 3.564 3.650 -0.086 RESID 36 (I): C 178.273 178.273 178.184 0.089 RESID 36 (I): CA 65.236 65.236 65.200 0.036 RESID 36 (I): CB 38.373 38.373 37.626 0.747 RESID 36 (I): H 7.503 7.503 8.116 -0.613 RESID 37 (L): N 121.056 121.056 121.326 -0.270 RESID 37 (L): HA 4.309 4.309 4.029 0.280 RESID 37 (L): C 178.348 178.348 178.178 0.170 RESID 37 (L): CA 57.734 57.734 57.844 -0.110 RESID 37 (L): CB 41.516 41.516 41.695 -0.179 RESID 37 (L): H 7.678 7.678 7.774 -0.096 RESID 38 (I): N 119.334 119.334 119.875 -0.541 RESID 38 (I): HA 3.341 3.341 3.448 -0.107 RESID 38 (I): C 177.371 177.371 177.991 -0.620 RESID 38 (I): CA 67.085 67.085 65.689 1.396 RESID 38 (I): CB 38.349 38.349 37.544 0.805 RESID 38 (I): H 8.702 8.702 8.306 0.396 RESID 39 (R): N 117.798 117.798 119.601 -1.803 RESID 39 (R): HA 4.215 4.215 4.219 -0.004 RESID 39 (R): C 179.555 179.555 179.283 0.272 RESID 39 (R): CA 59.459 59.459 59.880 -0.421 RESID 39 (R): CB 29.752 29.752 29.960 -0.208 RESID 39 (R): H 7.739 7.739 8.472 -0.733 RESID 40 (Q): N 119.432 119.432 118.651 0.781 RESID 40 (Q): HA 4.137 4.137 4.057 0.080 RESID 40 (Q): C 179.522 179.522 178.496 1.026 RESID 40 (Q): CA 59.260 59.260 59.001 0.259 RESID 40 (Q): CB 28.358 28.358 28.681 -0.323 RESID 40 (Q): H 7.811 7.811 7.611 0.200 RESID 41 (L): N 121.592 121.592 120.246 1.346 RESID 41 (L): HA 3.687 3.687 3.696 -0.009 RESID 41 (L): C 178.974 178.974 178.970 0.004 RESID 41 (L): CA 57.963 57.963 57.680 0.283 RESID 41 (L): CB 39.852 39.852 40.856 -1.004 RESID 41 (L): H 8.648 8.648 8.135 0.513 RESID 42 (Q): N 119.054 119.054 118.391 0.663 RESID 42 (Q): HA 4.544 4.544 4.289 0.255 RESID 42 (Q): C 180.176 180.176 178.792 1.384 RESID 42 (Q): CA 59.234 59.234 59.394 -0.160 RESID 42 (Q): CB 27.920 27.920 28.817 -0.897 RESID 42 (Q): H 8.641 8.641 8.517 0.124 RESID 43 (E): N 121.517 121.517 121.147 0.370 RESID 43 (E): HA 4.236 4.236 4.070 0.166 RESID 43 (E): C 179.721 179.721 178.993 0.728 RESID 43 (E): CA 59.667 59.667 59.637 0.030 RESID 43 (E): CB 29.258 29.258 29.502 -0.244 RESID 43 (E): H 8.111 8.111 7.922 0.189 RESID 44 (Q): N 119.240 119.240 118.825 0.415 RESID 44 (Q): HA 4.116 4.116 4.205 -0.089 RESID 44 (Q): C 179.012 179.012 178.412 0.600 RESID 44 (Q): CA 59.149 59.149 59.001 0.148 RESID 44 (Q): CB 28.854 28.854 28.864 -0.010 RESID 44 (Q): H 8.372 8.372 8.161 0.211 RESID 45 (H): N 121.705 121.705 120.602 1.103 RESID 45 (H): HA 4.280 4.280 4.294 -0.014 RESID 45 (H): C 176.395 176.395 177.401 -1.006 RESID 45 (H): CA 60.359 60.359 59.116 1.243 RESID 45 (H): CB 32.325 32.325 30.558 1.767 RESID 45 (H): H 9.472 9.472 8.373 1.099 RESID 46 (Y): N 119.039 119.039 120.292 -1.253 RESID 46 (Y): HA 3.849 3.849 4.068 -0.219 RESID 46 (Y): C 176.664 176.664 177.972 -1.308 RESID 46 (Y): CA 62.251 62.251 61.965 0.286 RESID 46 (Y): CB 37.672 37.672 38.376 -0.704 RESID 46 (Y): H 8.253 8.253 8.451 -0.198 RESID 47 (Q): N 116.407 116.407 117.992 -1.585 RESID 47 (Q): HA 3.784 3.784 3.722 0.062 RESID 47 (Q): C 179.048 179.048 178.309 0.739 RESID 47 (Q): CA 58.949 58.949 59.207 -0.258 RESID 47 (Q): CB 28.181 28.181 28.527 -0.346 RESID 47 (Q): H 7.814 7.814 8.320 -0.506 RESID 48 (Q): N 119.803 119.803 120.054 -0.251 RESID 48 (Q): HA 3.977 3.977 4.101 -0.124 RESID 48 (Q): C 177.741 177.741 178.177 -0.436 RESID 48 (Q): CA 58.314 58.314 58.395 -0.081 RESID 48 (Q): CB 28.328 28.328 28.434 -0.106 RESID 48 (Q): H 8.645 8.645 8.525 0.120 RESID 49 (Y): N 121.342 121.342 121.348 -0.006 RESID 49 (Y): HA 3.640 3.640 4.146 -0.506 RESID 49 (Y): C 176.021 176.021 177.562 -1.541 RESID 49 (Y): CA 62.109 62.109 61.232 0.877 RESID 49 (Y): CB 38.907 38.907 38.164 0.743 RESID 49 (Y): H 9.105 9.105 8.469 0.636 RESID 50 (M): N 115.522 115.522 118.643 -3.121 RESID 50 (M): HA 4.040 4.040 3.544 0.496 RESID 50 (M): C 179.841 179.841 178.061 1.780 RESID 50 (M): CA 56.623 56.623 58.540 -1.917 RESID 50 (M): CB 30.099 30.099 32.141 -2.042 RESID 50 (M): H 8.060 8.060 8.257 -0.197 RESID 51 (Q): N 118.942 118.942 118.431 0.511 RESID 51 (Q): HA 4.065 4.065 3.850 0.215 RESID 51 (Q): C 178.707 178.707 178.355 0.352 RESID 51 (Q): CA 58.941 58.941 59.118 -0.177 RESID 51 (Q): CB 28.489 28.489 28.539 -0.050 RESID 51 (Q): H 7.830 7.830 8.054 -0.224 RESID 52 (Q): N 119.210 119.210 119.332 -0.122 RESID 52 (Q): HA 4.057 4.057 4.086 -0.029 RESID 52 (Q): C 178.738 178.738 178.548 0.190 RESID 52 (Q): CA 58.749 58.749 58.611 0.138 RESID 52 (Q): CB 28.403 28.403 28.942 -0.539 RESID 52 (Q): H 8.187 8.187 8.008 0.179 RESID 53 (L): N 121.233 121.233 121.294 -0.061 RESID 53 (L): HA 3.841 3.841 3.863 -0.022 RESID 53 (L): C 179.191 179.191 177.958 1.233 RESID 53 (L): CA 57.745 57.745 57.731 0.014 RESID 53 (L): CB 41.866 41.866 41.232 0.634 RESID 53 (L): H 8.441 8.441 8.251 0.190 RESID 54 (Y): N 118.505 118.505 118.652 -0.147 RESID 54 (Y): HA 4.318 4.318 3.908 0.410 RESID 54 (Y): C 177.535 177.535 177.565 -0.030 RESID 54 (Y): CA 60.477 60.477 62.207 -1.730 RESID 54 (Y): CB 37.786 37.786 38.210 -0.424 RESID 54 (Y): H 7.819 7.819 8.030 -0.211 RESID 55 (Q): N 117.299 117.299 117.717 -0.418 RESID 55 (Q): HA 3.899 3.899 4.090 -0.191 RESID 55 (Q): C 179.041 179.041 178.287 0.754 RESID 55 (Q): CA 58.709 58.709 58.848 -0.139 RESID 55 (Q): CB 28.215 28.215 28.664 -0.449 RESID 55 (Q): H 7.735 7.735 7.746 -0.011 RESID 56 (V): N 120.879 120.879 119.892 0.987 RESID 56 (V): HA 3.792 3.792 3.659 0.133 RESID 56 (V): C 178.262 178.262 177.690 0.572 RESID 56 (V): CA 65.942 65.942 66.885 -0.943 RESID 56 (V): CB 31.879 31.879 31.564 0.315 RESID 56 (V): H 8.014 8.014 7.621 0.393 RESID 57 (Q): N 120.513 120.513 119.984 0.529 RESID 57 (Q): HA 4.060 4.060 3.984 0.076 RESID 57 (Q): C 178.772 178.772 178.347 0.425 RESID 57 (Q): CA 58.616 58.616 58.397 0.219 RESID 57 (Q): CB 27.985 27.985 27.786 0.199 RESID 57 (Q): H 8.103 8.103 8.302 -0.199 RESID 58 (L): N 121.244 121.244 121.892 -0.648 RESID 58 (L): HA 4.005 4.005 4.083 -0.078 RESID 58 (L): C 179.134 179.134 178.147 0.987 RESID 58 (L): CA 57.506 57.506 57.138 0.368 RESID 58 (L): CB 41.803 41.803 41.442 0.361 RESID 58 (L): H 8.176 8.176 7.612 0.564 RESID 59 (A): N 121.608 121.608 121.854 -0.246 RESID 59 (A): HA 4.165 4.165 4.067 0.098 RESID 59 (A): C 180.497 180.497 179.868 0.629 RESID 59 (A): CA 54.582 54.582 54.909 -0.327 RESID 59 (A): CB 18.053 18.053 18.291 -0.238 RESID 59 (A): H 7.833 7.833 8.022 -0.189 RESID 60 (Q): N 118.335 118.335 117.470 0.865 RESID 60 (Q): HA 4.148 4.148 3.980 0.168 RESID 60 (Q): C 178.334 178.334 178.894 -0.560 RESID 60 (Q): CA 57.977 57.977 58.544 -0.567 RESID 60 (Q): CB 28.435 28.435 28.151 0.284 RESID 60 (Q): H 8.081 8.081 7.940 0.141 RESID 61 (Q): N 120.206 120.206 119.853 0.353 RESID 61 (Q): HA 4.162 4.162 3.961 0.201 RESID 61 (Q): C 178.002 178.002 178.617 -0.615 RESID 61 (Q): CA 57.905 57.905 58.852 -0.947 RESID 61 (Q): CB 28.579 28.579 28.582 -0.003 RESID 61 (Q): H 8.111 8.111 8.080 0.031 RESID 62 (Q): N 118.980 118.980 119.249 -0.269 RESID 62 (Q): HA 4.129 4.129 3.959 0.170 RESID 62 (Q): C 177.624 177.624 178.378 -0.754 RESID 62 (Q): CA 57.636 57.636 59.132 -1.496 RESID 62 (Q): CB 28.636 28.636 28.629 0.007 RESID 62 (Q): H 8.203 8.203 8.621 -0.418 RESID 63 (A): N 122.712 122.712 121.678 1.034 RESID 63 (A): HA 4.206 4.206 4.156 0.050 RESID 63 (A): C 178.922 178.922 178.797 0.125 RESID 63 (A): CA 53.896 53.896 54.440 -0.544 RESID 63 (A): CB 18.459 18.459 18.250 0.209 RESID 63 (A): H 8.004 8.004 7.970 0.034 RESID 64 (A): N 120.813 120.813 120.188 0.625 RESID 64 (A): HA 4.232 4.232 4.182 0.050 RESID 64 (A): C 178.732 178.732 178.560 0.172 RESID 64 (A): CA 53.516 53.516 53.956 -0.440 RESID 64 (A): CB 18.630 18.630 19.216 -0.586 RESID 64 (A): H 7.837 7.837 7.727 0.110 RESID 65 (L): N 119.196 119.196 118.499 0.697 RESID 65 (L): HA 4.257 4.257 4.369 -0.112 RESID 65 (L): C 178.038 178.038 177.911 0.127 RESID 65 (L): CA 55.822 55.822 56.078 -0.256 RESID 65 (L): CB 42.264 42.264 42.396 -0.132 RESID 65 (L): H 7.765 7.765 7.575 0.190 RESID 66 (Q): N 119.365 119.365 114.524 4.841 RESID 66 (Q): HA 4.275 4.275 3.996 0.279 RESID 66 (Q): C 176.120 176.120 176.103 0.017 RESID 66 (Q): CA 56.067 56.067 57.117 -1.050 RESID 66 (Q): CB 29.132 29.132 26.377 2.755 RESID 66 (Q): H 7.967 7.967 8.400 -0.433 RESID 67 (K): N 121.521 121.521 118.418 3.103 RESID 67 (K): HA 4.309 4.309 4.347 -0.038 RESID 67 (K): C 176.437 176.437 175.981 0.456 RESID 67 (K): CA 56.389 56.389 55.540 0.849 RESID 67 (K): CB 33.041 33.041 32.244 0.797 RESID 67 (K): H 8.053 8.053 8.005 0.048 RESID 68 (Q): N 121.970 121.970 116.789 5.181 RESID 68 (Q): HA 4.339 4.339 3.937 0.402 RESID 68 (Q): C 175.120 175.120 174.575 0.545 RESID 68 (Q): CA 56.000 56.000 56.503 -0.503 RESID 68 (Q): CB 29.498 29.498 27.091 2.407 RESID 68 (Q): H 8.314 8.314 8.388 -0.074 N HA C CA CB H RESID 3 (Q): 0.711 0.094 -0.832 -1.302 0.552 0.022 RESID 4 (K): 2.287 0.026 -0.876 1.022 0.860 0.270 RESID 5 (Q): -1.629 -0.023 0.487 0.362 -0.287 0.380 RESID 6 (Q): 0.474 0.013 0.592 0.437 0.642 0.099 RESID 7 (I): -0.683 -0.291 -0.400 1.881 1.088 0.690 RESID 8 (M): -1.364 -0.065 -1.240 0.446 0.726 0.276 RESID 9 (A): -2.865 0.036 1.307 0.146 -0.017 -0.666 RESID 10 (A): -0.581 0.174 1.700 0.305 0.801 -0.106 RESID 11 (L): 2.205 -0.041 -0.238 0.484 -1.218 0.100 RESID 12 (N): -2.040 -0.027 1.019 -1.770 -0.966 0.386 RESID 13 (S): -1.727 0.219 -0.370 -0.253 -0.183 -0.273 RESID 14 (Q): 0.919 0.025 1.505 -0.320 0.086 -0.319 RESID 15 (T): 1.515 -0.530 -0.096 1.789 0.056 0.536 RESID 16 (A): -1.768 0.114 1.274 0.667 0.755 -0.576 RESID 17 (V): -1.357 0.037 1.349 1.374 0.190 -0.272 RESID 18 (Q): 0.236 0.025 1.800 0.605 0.835 0.596 RESID 19 (F): -0.874 0.406 -0.517 -1.816 -2.218 0.298 RESID 20 (Q): 0.983 0.123 0.317 -0.115 -0.616 0.089 RESID 21 (Q): -0.852 0.018 0.148 0.103 -0.694 0.217 RESID 22 (Y): -1.904 -0.298 0.434 1.900 0.284 -0.309 RESID 23 (A): -0.801 0.118 0.599 0.680 0.291 0.005 RESID 24 (A): -1.600 -0.175 -0.297 0.112 -0.598 0.066 RESID 25 (Q): -1.647 -0.021 -0.600 -0.745 -0.421 -0.292 RESID 26 (Q): 0.582 -0.181 -0.072 -0.364 -0.469 0.033 RESID 27 (Y): -3.066 0.208 -0.713 0.446 1.297 -0.385 RESID 28 (P): ----- 0.000 1.373 0.197 -1.093 ----- RESID 29 (G): -2.077 ----- -1.398 0.694 ----- 0.113 RESID 30 (N): -3.837 0.194 -1.907 0.311 0.506 -0.374 RESID 31 (Y): 2.241 -0.368 0.208 1.710 1.001 0.464 RESID 32 (E): -1.005 -0.002 0.659 0.976 0.131 1.395 RESID 33 (Q): -1.407 -0.031 0.501 -0.553 -0.362 -0.739 RESID 34 (Q): -1.708 -0.207 -0.967 0.750 -1.081 -0.283 RESID 35 (Q): -3.710 -0.310 0.088 -0.023 -0.256 -0.169 RESID 36 (I): 0.303 -0.086 0.089 0.036 0.747 -0.613 RESID 37 (L): -0.270 0.280 0.170 -0.110 -0.179 -0.096 RESID 38 (I): -0.541 -0.107 -0.620 1.396 0.805 0.396 RESID 39 (R): -1.803 -0.004 0.272 -0.421 -0.208 -0.733 RESID 40 (Q): 0.781 0.080 1.026 0.259 -0.323 0.200 RESID 41 (L): 1.346 -0.009 0.004 0.283 -1.004 0.513 RESID 42 (Q): 0.663 0.255 1.384 -0.160 -0.897 0.124 RESID 43 (E): 0.370 0.166 0.728 0.030 -0.244 0.189 RESID 44 (Q): 0.415 -0.089 0.600 0.148 -0.010 0.211 RESID 45 (H): 1.103 -0.014 -1.006 1.243 1.767 1.099 RESID 46 (Y): -1.253 -0.219 -1.308 0.286 -0.704 -0.198 RESID 47 (Q): -1.585 0.062 0.739 -0.258 -0.346 -0.506 RESID 48 (Q): -0.251 -0.124 -0.436 -0.081 -0.106 0.120 RESID 49 (Y): -0.006 -0.506 -1.541 0.877 0.743 0.636 RESID 50 (M): -3.121 0.496 1.780 -1.917 -2.042 -0.197 RESID 51 (Q): 0.511 0.215 0.352 -0.177 -0.050 -0.224 RESID 52 (Q): -0.122 -0.029 0.190 0.138 -0.539 0.179 RESID 53 (L): -0.061 -0.022 1.233 0.014 0.634 0.190 RESID 54 (Y): -0.147 0.410 -0.030 -1.730 -0.424 -0.211 RESID 55 (Q): -0.418 -0.191 0.754 -0.139 -0.449 -0.011 RESID 56 (V): 0.987 0.133 0.572 -0.943 0.315 0.393 RESID 57 (Q): 0.529 0.076 0.425 0.219 0.199 -0.199 RESID 58 (L): -0.648 -0.078 0.987 0.368 0.361 0.564 RESID 59 (A): -0.246 0.098 0.629 -0.327 -0.238 -0.189 RESID 60 (Q): 0.865 0.168 -0.560 -0.567 0.284 0.141 RESID 61 (Q): 0.353 0.201 -0.615 -0.947 -0.003 0.031 RESID 62 (Q): -0.269 0.170 -0.754 -1.496 0.007 -0.418 RESID 63 (A): 1.034 0.050 0.125 -0.544 0.209 0.034 RESID 64 (A): 0.625 0.050 0.172 -0.440 -0.586 0.110 RESID 65 (L): 0.697 -0.112 0.127 -0.256 -0.132 0.190 RESID 66 (Q): 4.841 0.279 0.017 -1.050 2.755 -0.433 RESID 67 (K): 3.103 -0.038 0.456 0.849 0.797 0.048 RESID 68 (Q): 5.181 0.402 0.545 -0.503 2.407 -0.074 DATA CS_STAT_INFO N RMS: 1.719 ppm Count: 65 Average Difference: 0.206 +/- 1.720 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 68 Average Difference: -0.025 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 67 Average Difference: -0.179 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 67 Average Difference: -0.083 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 66 Average Difference: -0.022 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 65 Average Difference: -0.039 +/- 0.406 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.491 -0.044 RESID 2 (Q): C 176.144 176.144 177.342 -1.198 RESID 2 (Q): CA 56.209 56.209 55.241 0.968 RESID 2 (Q): CB 29.459 29.459 29.829 -0.370 RESID 3 (Q): N 122.052 122.052 121.489 0.563 RESID 3 (Q): HA 4.323 4.323 4.137 0.186 RESID 3 (Q): C 176.988 176.988 177.949 -0.961 RESID 3 (Q): CA 57.403 57.403 59.329 -1.926 RESID 3 (Q): CB 29.239 29.239 28.551 0.688 RESID 3 (Q): H 8.780 8.780 8.747 0.033 RESID 4 (K): N 121.855 121.855 119.176 2.679 RESID 4 (K): HA 4.004 4.004 3.973 0.031 RESID 4 (K): C 177.638 177.638 178.262 -0.624 RESID 4 (K): CA 60.239 60.239 59.248 0.991 RESID 4 (K): CB 32.699 32.699 31.857 0.842 RESID 4 (K): H 8.528 8.528 8.343 0.185 RESID 5 (Q): N 116.397 116.397 117.447 -1.050 RESID 5 (Q): HA 3.941 3.941 3.974 -0.033 RESID 5 (Q): C 178.761 178.761 178.405 0.356 RESID 5 (Q): CA 59.349 59.349 58.683 0.666 RESID 5 (Q): CB 27.950 27.950 28.078 -0.128 RESID 5 (Q): H 8.223 8.223 7.893 0.330 RESID 6 (Q): N 119.262 119.262 118.943 0.319 RESID 6 (Q): HA 4.128 4.128 4.126 0.002 RESID 6 (Q): C 179.018 179.018 178.319 0.699 RESID 6 (Q): CA 59.089 59.089 58.590 0.499 RESID 6 (Q): CB 28.710 28.710 28.152 0.558 RESID 6 (Q): H 7.848 7.848 7.704 0.144 RESID 7 (I): N 121.296 121.296 122.184 -0.888 RESID 7 (I): HA 3.583 3.583 3.845 -0.262 RESID 7 (I): C 177.833 177.833 178.261 -0.428 RESID 7 (I): CA 65.129 65.129 63.428 1.701 RESID 7 (I): CB 38.206 38.206 37.070 1.136 RESID 7 (I): H 8.095 8.095 7.413 0.682 RESID 8 (M): N 117.603 117.603 118.772 -1.169 RESID 8 (M): HA 3.985 3.985 4.065 -0.080 RESID 8 (M): C 177.355 177.355 178.598 -1.243 RESID 8 (M): CA 59.932 59.932 59.528 0.404 RESID 8 (M): CB 32.721 32.721 31.936 0.785 RESID 8 (M): H 8.672 8.672 8.496 0.176 RESID 9 (A): N 118.774 118.774 121.720 -2.946 RESID 9 (A): HA 4.046 4.046 4.021 0.025 RESID 9 (A): C 180.546 180.546 179.331 1.215 RESID 9 (A): CA 55.385 55.385 55.234 0.150 RESID 9 (A): CB 17.898 17.898 17.905 -0.007 RESID 9 (A): H 7.795 7.795 8.341 -0.546 RESID 10 (A): N 120.854 120.854 121.696 -0.842 RESID 10 (A): HA 4.205 4.205 4.041 0.164 RESID 10 (A): C 181.200 181.200 179.455 1.745 RESID 10 (A): CA 55.012 55.012 54.750 0.262 RESID 10 (A): CB 19.261 19.261 18.445 0.816 RESID 10 (A): H 7.438 7.438 7.836 -0.398 RESID 11 (L): N 120.775 120.775 118.993 1.782 RESID 11 (L): HA 3.748 3.748 3.789 -0.041 RESID 11 (L): C 179.041 179.041 179.284 -0.243 RESID 11 (L): CA 58.346 58.346 58.025 0.321 RESID 11 (L): CB 39.977 39.977 41.204 -1.227 RESID 11 (L): H 8.757 8.757 8.698 0.059 RESID 12 (N): N 116.313 116.313 118.389 -2.076 RESID 12 (N): HA 4.564 4.564 4.623 -0.059 RESID 12 (N): C 178.900 178.900 178.364 0.536 RESID 12 (N): CA 54.065 54.065 55.552 -1.487 RESID 12 (N): CB 36.993 36.993 37.887 -0.894 RESID 12 (N): H 8.850 8.850 8.635 0.215 RESID 13 (S): N 114.747 114.747 117.146 -2.399 RESID 13 (S): HA 4.370 4.370 4.225 0.145 RESID 13 (S): C 176.515 176.515 176.275 0.240 RESID 13 (S): CA 61.141 61.141 61.916 -0.775 RESID 13 (S): CB 63.044 63.044 63.362 -0.318 RESID 13 (S): H 7.672 7.672 8.145 -0.473 RESID 14 (Q): N 119.954 119.954 118.786 1.168 RESID 14 (Q): HA 4.218 4.218 4.191 0.027 RESID 14 (Q): C 178.208 178.208 176.586 1.622 RESID 14 (Q): CA 57.749 57.749 58.230 -0.481 RESID 14 (Q): CB 28.700 28.700 28.617 0.083 RESID 14 (Q): H 7.573 7.573 8.019 -0.446 RESID 15 (T): N 107.493 107.493 107.780 -0.287 RESID 15 (T): HA 3.899 3.899 4.375 -0.476 RESID 15 (T): C 174.683 174.683 174.544 0.139 RESID 15 (T): CA 61.551 61.551 60.353 1.198 RESID 15 (T): CB 69.226 69.226 69.288 -0.062 RESID 15 (T): H 7.741 7.741 7.214 0.527 RESID 16 (A): N 124.034 124.034 126.237 -2.203 RESID 16 (A): HA 4.135 4.135 4.000 0.135 RESID 16 (A): C 179.899 179.899 178.603 1.296 RESID 16 (A): CA 56.207 56.207 55.842 0.365 RESID 16 (A): CB 18.724 18.724 18.177 0.547 RESID 16 (A): H 6.873 6.873 7.282 -0.409 RESID 17 (V): N 117.150 117.150 118.613 -1.463 RESID 17 (V): HA 3.714 3.714 3.692 0.022 RESID 17 (V): C 178.537 178.537 177.241 1.296 RESID 17 (V): CA 66.508 66.508 65.168 1.340 RESID 17 (V): CB 31.693 31.693 31.473 0.220 RESID 17 (V): H 8.162 8.162 8.426 -0.264 RESID 18 (Q): N 119.489 119.489 119.950 -0.461 RESID 18 (Q): HA 4.057 4.057 4.046 0.011 RESID 18 (Q): C 180.429 180.429 178.843 1.586 RESID 18 (Q): CA 59.699 59.699 59.440 0.259 RESID 18 (Q): CB 29.186 29.186 28.429 0.757 RESID 18 (Q): H 8.451 8.451 7.843 0.608 RESID 19 (F): N 117.940 117.940 118.913 -0.973 RESID 19 (F): HA 4.830 4.830 4.445 0.385 RESID 19 (F): C 177.858 177.858 178.388 -0.530 RESID 19 (F): CA 57.029 57.029 58.623 -1.594 RESID 19 (F): CB 35.905 35.905 38.175 -2.269 RESID 19 (F): H 8.924 8.924 8.876 0.048 RESID 20 (Q): N 120.297 120.297 119.262 1.035 RESID 20 (Q): HA 4.106 4.106 3.991 0.115 RESID 20 (Q): C 178.986 178.986 178.669 0.317 RESID 20 (Q): CA 59.563 59.563 59.704 -0.141 RESID 20 (Q): CB 27.895 27.895 28.647 -0.752 RESID 20 (Q): H 8.264 8.264 8.185 0.079 RESID 21 (Q): N 118.595 118.595 118.905 -0.310 RESID 21 (Q): HA 4.082 4.082 4.098 -0.016 RESID 21 (Q): C 178.806 178.806 178.544 0.262 RESID 21 (Q): CA 59.170 59.170 58.762 0.408 RESID 21 (Q): CB 28.196 28.196 28.655 -0.459 RESID 21 (Q): H 8.527 8.527 8.432 0.095 RESID 22 (Y): N 119.594 119.594 121.533 -1.939 RESID 22 (Y): HA 4.247 4.247 4.178 0.069 RESID 22 (Y): C 177.789 177.789 177.115 0.674 RESID 22 (Y): CA 61.712 61.712 60.957 0.755 RESID 22 (Y): CB 38.724 38.724 38.335 0.389 RESID 22 (Y): H 7.843 7.843 8.334 -0.491 RESID 23 (A): N 120.663 120.663 121.164 -0.501 RESID 23 (A): HA 3.857 3.857 3.782 0.075 RESID 23 (A): C 179.319 179.319 178.731 0.588 RESID 23 (A): CA 55.589 55.589 54.895 0.694 RESID 23 (A): CB 18.482 18.482 18.192 0.290 RESID 23 (A): H 8.612 8.612 8.359 0.253 RESID 24 (A): N 119.002 119.002 121.146 -2.144 RESID 24 (A): HA 3.938 3.938 4.062 -0.124 RESID 24 (A): C 178.987 178.987 178.887 0.100 RESID 24 (A): CA 54.317 54.317 54.300 0.017 RESID 24 (A): CB 17.891 17.891 18.354 -0.463 RESID 24 (A): H 8.168 8.168 7.983 0.185 RESID 25 (Q): N 115.599 115.599 116.894 -1.295 RESID 25 (Q): HA 4.004 4.004 3.988 0.016 RESID 25 (Q): C 177.818 177.818 178.250 -0.432 RESID 25 (Q): CA 57.454 57.454 58.195 -0.741 RESID 25 (Q): CB 28.455 28.455 28.875 -0.420 RESID 25 (Q): H 7.300 7.300 7.714 -0.414 RESID 26 (Q): N 116.989 116.989 116.494 0.495 RESID 26 (Q): HA 3.704 3.704 3.811 -0.107 RESID 26 (Q): C 175.979 175.979 176.056 -0.077 RESID 26 (Q): CA 56.788 56.788 56.954 -0.166 RESID 26 (Q): CB 29.080 29.080 29.405 -0.325 RESID 26 (Q): H 7.401 7.401 7.333 0.068 RESID 27 (Y): N 114.712 114.712 117.725 -3.013 RESID 27 (Y): HA 5.078 5.078 4.889 0.189 RESID 27 (Y): C 172.931 172.931 173.698 -0.767 RESID 27 (Y): CA 55.167 55.167 54.465 0.702 RESID 27 (Y): CB 39.660 39.660 38.115 1.545 RESID 27 (Y): H 7.675 7.675 7.980 -0.305 RESID 28 (P): HA 4.362 4.362 4.332 0.030 RESID 28 (P): C 179.333 179.333 177.903 1.430 RESID 28 (P): CA 64.394 64.394 64.156 0.238 RESID 28 (P): CB 31.254 31.254 32.379 -1.125 RESID 29 (G): N 110.091 110.091 112.830 -2.739 RESID 29 (G): C 173.218 173.218 174.825 -1.607 RESID 29 (G): CA 45.912 45.912 45.326 0.586 RESID 29 (G): H 8.826 8.826 8.751 0.075 RESID 30 (N): N 118.603 118.603 123.489 -4.886 RESID 30 (N): HA 4.999 4.999 4.912 0.087 RESID 30 (N): C 173.977 173.977 175.716 -1.739 RESID 30 (N): CA 51.185 51.185 51.123 0.062 RESID 30 (N): CB 38.426 38.426 37.276 1.149 RESID 30 (N): H 7.293 7.293 7.759 -0.466 RESID 31 (Y): N 125.240 125.240 121.701 3.539 RESID 31 (Y): HA 3.898 3.898 4.227 -0.329 RESID 31 (Y): C 177.343 177.343 176.848 0.495 RESID 31 (Y): CA 61.811 61.811 61.063 0.748 RESID 31 (Y): CB 38.357 38.357 37.378 0.979 RESID 31 (Y): H 8.509 8.509 7.871 0.638 RESID 32 (E): N 118.993 118.993 118.336 0.657 RESID 32 (E): HA 3.900 3.900 3.871 0.029 RESID 32 (E): C 179.549 179.549 178.697 0.852 RESID 32 (E): CA 60.112 60.112 59.014 1.098 RESID 32 (E): CB 29.168 29.168 27.781 1.387 RESID 32 (E): H 8.714 8.714 7.668 1.046 RESID 33 (Q): N 117.037 117.037 119.067 -2.030 RESID 33 (Q): HA 3.733 3.733 3.911 -0.178 RESID 33 (Q): C 179.119 179.119 178.552 0.567 RESID 33 (Q): CA 57.702 57.702 58.284 -0.582 RESID 33 (Q): CB 27.626 27.626 27.641 -0.015 RESID 33 (Q): H 7.536 7.536 8.165 -0.629 RESID 34 (Q): N 117.723 117.723 119.863 -2.140 RESID 34 (Q): HA 3.811 3.811 4.082 -0.271 RESID 34 (Q): C 177.634 177.634 178.659 -1.025 RESID 34 (Q): CA 60.165 60.165 59.598 0.567 RESID 34 (Q): CB 27.501 27.501 28.599 -1.098 RESID 34 (Q): H 7.968 7.968 8.549 -0.581 RESID 35 (Q): N 115.293 115.293 118.936 -3.643 RESID 35 (Q): HA 3.791 3.791 4.131 -0.340 RESID 35 (Q): C 178.757 178.757 178.704 0.053 RESID 35 (Q): CA 58.610 58.610 58.705 -0.095 RESID 35 (Q): CB 28.205 28.205 28.548 -0.343 RESID 35 (Q): H 7.870 7.870 8.045 -0.175 RESID 36 (I): N 120.769 120.769 121.017 -0.248 RESID 36 (I): HA 3.564 3.564 3.660 -0.096 RESID 36 (I): C 178.273 178.273 178.076 0.197 RESID 36 (I): CA 65.236 65.236 65.247 -0.011 RESID 36 (I): CB 38.373 38.373 37.717 0.656 RESID 36 (I): H 7.503 7.503 8.080 -0.577 RESID 37 (L): N 121.056 121.056 121.451 -0.395 RESID 37 (L): HA 4.309 4.309 3.934 0.375 RESID 37 (L): C 178.348 178.348 178.632 -0.284 RESID 37 (L): CA 57.734 57.734 58.285 -0.551 RESID 37 (L): CB 41.516 41.516 42.305 -0.789 RESID 37 (L): H 7.678 7.678 8.233 -0.555 RESID 38 (I): N 119.334 119.334 119.055 0.279 RESID 38 (I): HA 3.341 3.341 3.491 -0.150 RESID 38 (I): C 177.371 177.371 177.987 -0.616 RESID 38 (I): CA 67.085 67.085 65.493 1.592 RESID 38 (I): CB 38.349 38.349 37.700 0.649 RESID 38 (I): H 8.702 8.702 8.326 0.376 RESID 39 (R): N 117.798 117.798 118.791 -0.993 RESID 39 (R): HA 4.215 4.215 3.969 0.246 RESID 39 (R): C 179.555 179.555 178.923 0.632 RESID 39 (R): CA 59.459 59.459 60.258 -0.799 RESID 39 (R): CB 29.752 29.752 29.811 -0.059 RESID 39 (R): H 7.739 7.739 8.448 -0.709 RESID 40 (Q): N 119.432 119.432 118.951 0.481 RESID 40 (Q): HA 4.137 4.137 4.063 0.074 RESID 40 (Q): C 179.522 179.522 178.573 0.949 RESID 40 (Q): CA 59.260 59.260 58.627 0.632 RESID 40 (Q): CB 28.358 28.358 28.457 -0.099 RESID 40 (Q): H 7.811 7.811 7.623 0.188 RESID 41 (L): N 121.592 121.592 120.785 0.807 RESID 41 (L): HA 3.687 3.687 3.791 -0.104 RESID 41 (L): C 178.974 178.974 178.907 0.067 RESID 41 (L): CA 57.963 57.963 57.759 0.204 RESID 41 (L): CB 39.852 39.852 41.161 -1.309 RESID 41 (L): H 8.648 8.648 7.956 0.692 RESID 42 (Q): N 119.054 119.054 118.582 0.472 RESID 42 (Q): HA 4.544 4.544 4.363 0.181 RESID 42 (Q): C 180.176 180.176 178.771 1.405 RESID 42 (Q): CA 59.234 59.234 59.512 -0.278 RESID 42 (Q): CB 27.920 27.920 28.828 -0.908 RESID 42 (Q): H 8.641 8.641 8.624 0.017 RESID 43 (E): N 121.517 121.517 121.146 0.371 RESID 43 (E): HA 4.236 4.236 4.086 0.150 RESID 43 (E): C 179.721 179.721 178.999 0.722 RESID 43 (E): CA 59.667 59.667 59.647 0.020 RESID 43 (E): CB 29.258 29.258 29.486 -0.228 RESID 43 (E): H 8.111 8.111 7.817 0.294 RESID 44 (Q): N 119.240 119.240 118.415 0.825 RESID 44 (Q): HA 4.116 4.116 4.013 0.103 RESID 44 (Q): C 179.012 179.012 178.351 0.661 RESID 44 (Q): CA 59.149 59.149 59.200 -0.051 RESID 44 (Q): CB 28.854 28.854 28.709 0.145 RESID 44 (Q): H 8.372 8.372 8.231 0.141 RESID 45 (H): N 121.705 121.705 120.734 0.971 RESID 45 (H): HA 4.280 4.280 4.287 -0.007 RESID 45 (H): C 176.395 176.395 177.315 -0.920 RESID 45 (H): CA 60.359 60.359 59.150 1.209 RESID 45 (H): CB 32.325 32.325 30.550 1.775 RESID 45 (H): H 9.472 9.472 8.391 1.081 RESID 46 (Y): N 119.039 119.039 120.589 -1.550 RESID 46 (Y): HA 3.849 3.849 4.087 -0.238 RESID 46 (Y): C 176.664 176.664 178.064 -1.400 RESID 46 (Y): CA 62.251 62.251 61.772 0.479 RESID 46 (Y): CB 37.672 37.672 38.474 -0.802 RESID 46 (Y): H 8.253 8.253 8.414 -0.161 RESID 47 (Q): N 116.407 116.407 117.728 -1.321 RESID 47 (Q): HA 3.784 3.784 3.813 -0.029 RESID 47 (Q): C 179.048 179.048 178.514 0.534 RESID 47 (Q): CA 58.949 58.949 59.465 -0.515 RESID 47 (Q): CB 28.181 28.181 28.196 -0.015 RESID 47 (Q): H 7.814 7.814 8.725 -0.911 RESID 48 (Q): N 119.803 119.803 119.854 -0.051 RESID 48 (Q): HA 3.977 3.977 4.065 -0.088 RESID 48 (Q): C 177.741 177.741 178.291 -0.550 RESID 48 (Q): CA 58.314 58.314 58.601 -0.287 RESID 48 (Q): CB 28.328 28.328 28.477 -0.149 RESID 48 (Q): H 8.645 8.645 8.647 -0.002 RESID 49 (Y): N 121.342 121.342 121.526 -0.184 RESID 49 (Y): HA 3.640 3.640 4.158 -0.518 RESID 49 (Y): C 176.021 176.021 177.524 -1.503 RESID 49 (Y): CA 62.109 62.109 61.155 0.954 RESID 49 (Y): CB 38.907 38.907 38.271 0.636 RESID 49 (Y): H 9.105 9.105 8.494 0.611 RESID 50 (M): N 115.522 115.522 118.778 -3.256 RESID 50 (M): HA 4.040 4.040 3.516 0.524 RESID 50 (M): C 179.841 179.841 178.256 1.585 RESID 50 (M): CA 56.623 56.623 56.730 -0.107 RESID 50 (M): CB 30.099 30.099 31.497 -1.398 RESID 50 (M): H 8.060 8.060 8.298 -0.238 RESID 51 (Q): N 118.942 118.942 117.760 1.182 RESID 51 (Q): HA 4.065 4.065 3.868 0.197 RESID 51 (Q): C 178.707 178.707 178.542 0.165 RESID 51 (Q): CA 58.941 58.941 58.856 0.085 RESID 51 (Q): CB 28.489 28.489 28.449 0.040 RESID 51 (Q): H 7.830 7.830 8.060 -0.230 RESID 52 (Q): N 119.210 119.210 119.778 -0.568 RESID 52 (Q): HA 4.057 4.057 4.138 -0.081 RESID 52 (Q): C 178.738 178.738 178.442 0.296 RESID 52 (Q): CA 58.749 58.749 58.009 0.740 RESID 52 (Q): CB 28.403 28.403 28.453 -0.050 RESID 52 (Q): H 8.187 8.187 7.802 0.385 RESID 53 (L): N 121.233 121.233 121.713 -0.480 RESID 53 (L): HA 3.841 3.841 3.894 -0.053 RESID 53 (L): C 179.191 179.191 177.941 1.250 RESID 53 (L): CA 57.745 57.745 57.761 -0.016 RESID 53 (L): CB 41.866 41.866 41.269 0.597 RESID 53 (L): H 8.441 8.441 8.230 0.211 RESID 54 (Y): N 118.505 118.505 119.481 -0.976 RESID 54 (Y): HA 4.318 4.318 3.893 0.425 RESID 54 (Y): C 177.535 177.535 177.446 0.089 RESID 54 (Y): CA 60.477 60.477 62.393 -1.916 RESID 54 (Y): CB 37.786 37.786 38.391 -0.605 RESID 54 (Y): H 7.819 7.819 8.237 -0.418 RESID 55 (Q): N 117.299 117.299 116.822 0.477 RESID 55 (Q): HA 3.899 3.899 4.072 -0.173 RESID 55 (Q): C 179.041 179.041 178.097 0.944 RESID 55 (Q): CA 58.709 58.709 59.004 -0.295 RESID 55 (Q): CB 28.215 28.215 28.274 -0.059 RESID 55 (Q): H 7.735 7.735 7.927 -0.192 RESID 56 (V): N 120.879 120.879 119.023 1.856 RESID 56 (V): HA 3.792 3.792 3.719 0.073 RESID 56 (V): C 178.262 178.262 177.826 0.436 RESID 56 (V): CA 65.942 65.942 66.013 -0.071 RESID 56 (V): CB 31.879 31.879 31.198 0.681 RESID 56 (V): H 8.014 8.014 7.372 0.642 RESID 57 (Q): N 120.513 120.513 120.120 0.393 RESID 57 (Q): HA 4.060 4.060 3.999 0.061 RESID 57 (Q): C 178.772 178.772 178.296 0.476 RESID 57 (Q): CA 58.616 58.616 58.344 0.272 RESID 57 (Q): CB 27.985 27.985 27.661 0.324 RESID 57 (Q): H 8.103 8.103 8.195 -0.092 RESID 58 (L): N 121.244 121.244 121.396 -0.152 RESID 58 (L): HA 4.005 4.005 3.949 0.056 RESID 58 (L): C 179.134 179.134 177.737 1.397 RESID 58 (L): CA 57.506 57.506 57.119 0.387 RESID 58 (L): CB 41.803 41.803 41.443 0.360 RESID 58 (L): H 8.176 8.176 7.822 0.354 RESID 59 (A): N 121.608 121.608 121.522 0.086 RESID 59 (A): HA 4.165 4.165 3.938 0.227 RESID 59 (A): C 180.497 180.497 179.871 0.626 RESID 59 (A): CA 54.582 54.582 55.275 -0.693 RESID 59 (A): CB 18.053 18.053 18.035 0.018 RESID 59 (A): H 7.833 7.833 7.841 -0.008 RESID 60 (Q): N 118.335 118.335 117.816 0.519 RESID 60 (Q): HA 4.148 4.148 3.962 0.186 RESID 60 (Q): C 178.334 178.334 178.848 -0.514 RESID 60 (Q): CA 57.977 57.977 58.584 -0.607 RESID 60 (Q): CB 28.435 28.435 28.249 0.186 RESID 60 (Q): H 8.081 8.081 8.014 0.067 RESID 61 (Q): N 120.206 120.206 119.751 0.455 RESID 61 (Q): HA 4.162 4.162 4.031 0.131 RESID 61 (Q): C 178.002 178.002 178.677 -0.675 RESID 61 (Q): CA 57.905 57.905 58.568 -0.663 RESID 61 (Q): CB 28.579 28.579 28.224 0.355 RESID 61 (Q): H 8.111 8.111 7.972 0.139 RESID 62 (Q): N 118.980 118.980 118.791 0.189 RESID 62 (Q): HA 4.129 4.129 4.030 0.099 RESID 62 (Q): C 177.624 177.624 178.259 -0.635 RESID 62 (Q): CA 57.636 57.636 58.609 -0.973 RESID 62 (Q): CB 28.636 28.636 28.559 0.077 RESID 62 (Q): H 8.203 8.203 8.506 -0.303 RESID 63 (A): N 122.712 122.712 121.626 1.086 RESID 63 (A): HA 4.206 4.206 4.166 0.040 RESID 63 (A): C 178.922 178.922 178.856 0.066 RESID 63 (A): CA 53.896 53.896 54.337 -0.441 RESID 63 (A): CB 18.459 18.459 18.184 0.275 RESID 63 (A): H 8.004 8.004 8.106 -0.102 RESID 64 (A): N 120.813 120.813 120.646 0.167 RESID 64 (A): HA 4.232 4.232 4.261 -0.029 RESID 64 (A): C 178.732 178.732 178.896 -0.164 RESID 64 (A): CA 53.516 53.516 54.255 -0.739 RESID 64 (A): CB 18.630 18.630 18.995 -0.365 RESID 64 (A): H 7.837 7.837 7.574 0.263 RESID 65 (L): N 119.196 119.196 118.789 0.407 RESID 65 (L): HA 4.257 4.257 4.293 -0.036 RESID 65 (L): C 178.038 178.038 176.828 1.210 RESID 65 (L): CA 55.822 55.822 55.839 -0.017 RESID 65 (L): CB 42.264 42.264 42.441 -0.177 RESID 65 (L): H 7.765 7.765 7.579 0.186 RESID 66 (Q): N 119.365 119.365 114.483 4.882 RESID 66 (Q): HA 4.275 4.275 3.923 0.352 RESID 66 (Q): C 176.120 176.120 175.816 0.304 RESID 66 (Q): CA 56.067 56.067 56.925 -0.858 RESID 66 (Q): CB 29.132 29.132 26.765 2.367 RESID 66 (Q): H 7.967 7.967 8.405 -0.438 RESID 67 (K): N 121.521 121.521 117.323 4.198 RESID 67 (K): HA 4.309 4.309 4.392 -0.083 RESID 67 (K): C 176.437 176.437 174.976 1.461 RESID 67 (K): CA 56.389 56.389 56.138 0.251 RESID 67 (K): CB 33.041 33.041 33.444 -0.403 RESID 67 (K): H 8.053 8.053 8.264 -0.211 RESID 68 (Q): N 121.970 121.970 119.170 2.800 RESID 68 (Q): HA 4.339 4.339 4.506 -0.167 RESID 68 (Q): C 175.120 175.120 175.596 -0.476 RESID 68 (Q): CA 56.000 56.000 55.517 0.484 RESID 68 (Q): CB 29.498 29.498 29.764 -0.266 RESID 68 (Q): H 8.314 8.314 8.020 0.294 N HA C CA CB H RESID 3 (Q): 0.563 0.186 -0.961 -1.926 0.688 0.033 RESID 4 (K): 2.679 0.031 -0.624 0.991 0.842 0.185 RESID 5 (Q): -1.050 -0.033 0.356 0.666 -0.128 0.330 RESID 6 (Q): 0.319 0.002 0.699 0.499 0.558 0.144 RESID 7 (I): -0.888 -0.262 -0.428 1.701 1.136 0.682 RESID 8 (M): -1.169 -0.080 -1.243 0.404 0.785 0.176 RESID 9 (A): -2.946 0.025 1.215 0.150 -0.007 -0.546 RESID 10 (A): -0.842 0.164 1.745 0.262 0.816 -0.398 RESID 11 (L): 1.782 -0.041 -0.243 0.321 -1.227 0.059 RESID 12 (N): -2.076 -0.059 0.536 -1.487 -0.894 0.215 RESID 13 (S): -2.399 0.145 0.240 -0.775 -0.318 -0.473 RESID 14 (Q): 1.168 0.027 1.622 -0.481 0.083 -0.446 RESID 15 (T): -0.287 -0.476 0.139 1.198 -0.062 0.527 RESID 16 (A): -2.203 0.135 1.296 0.365 0.547 -0.409 RESID 17 (V): -1.463 0.022 1.296 1.340 0.220 -0.264 RESID 18 (Q): -0.461 0.011 1.586 0.259 0.757 0.608 RESID 19 (F): -0.973 0.385 -0.530 -1.594 -2.269 0.048 RESID 20 (Q): 1.035 0.115 0.317 -0.141 -0.752 0.079 RESID 21 (Q): -0.310 -0.016 0.262 0.408 -0.459 0.095 RESID 22 (Y): -1.939 0.069 0.674 0.755 0.389 -0.491 RESID 23 (A): -0.501 0.075 0.588 0.694 0.290 0.253 RESID 24 (A): -2.144 -0.124 0.100 0.017 -0.463 0.185 RESID 25 (Q): -1.295 0.016 -0.432 -0.741 -0.420 -0.414 RESID 26 (Q): 0.495 -0.107 -0.077 -0.166 -0.325 0.068 RESID 27 (Y): -3.013 0.189 -0.767 0.702 1.545 -0.305 RESID 28 (P): ----- 0.030 1.430 0.238 -1.125 ----- RESID 29 (G): -2.739 ----- -1.607 0.586 ----- 0.075 RESID 30 (N): -4.886 0.087 -1.739 0.062 1.149 -0.466 RESID 31 (Y): 3.539 -0.329 0.495 0.748 0.979 0.638 RESID 32 (E): 0.657 0.029 0.852 1.098 1.387 1.046 RESID 33 (Q): -2.030 -0.178 0.567 -0.582 -0.015 -0.629 RESID 34 (Q): -2.140 -0.271 -1.025 0.567 -1.098 -0.581 RESID 35 (Q): -3.643 -0.340 0.053 -0.095 -0.343 -0.175 RESID 36 (I): -0.248 -0.096 0.197 -0.011 0.656 -0.577 RESID 37 (L): -0.395 0.375 -0.284 -0.551 -0.789 -0.555 RESID 38 (I): 0.279 -0.150 -0.616 1.592 0.649 0.376 RESID 39 (R): -0.993 0.246 0.632 -0.799 -0.059 -0.709 RESID 40 (Q): 0.481 0.074 0.949 0.632 -0.099 0.188 RESID 41 (L): 0.807 -0.104 0.067 0.204 -1.309 0.692 RESID 42 (Q): 0.472 0.181 1.405 -0.278 -0.908 0.017 RESID 43 (E): 0.371 0.150 0.722 0.020 -0.228 0.294 RESID 44 (Q): 0.825 0.103 0.661 -0.051 0.145 0.141 RESID 45 (H): 0.971 -0.007 -0.920 1.209 1.775 1.081 RESID 46 (Y): -1.550 -0.238 -1.400 0.479 -0.802 -0.161 RESID 47 (Q): -1.321 -0.029 0.534 -0.515 -0.015 -0.911 RESID 48 (Q): -0.051 -0.088 -0.550 -0.287 -0.149 -0.002 RESID 49 (Y): -0.184 -0.518 -1.503 0.954 0.636 0.611 RESID 50 (M): -3.256 0.524 1.585 -0.107 -1.398 -0.238 RESID 51 (Q): 1.182 0.197 0.165 0.085 0.040 -0.230 RESID 52 (Q): -0.568 -0.081 0.296 0.740 -0.050 0.385 RESID 53 (L): -0.480 -0.053 1.250 -0.016 0.597 0.211 RESID 54 (Y): -0.976 0.425 0.089 -1.916 -0.605 -0.418 RESID 55 (Q): 0.477 -0.173 0.944 -0.295 -0.059 -0.192 RESID 56 (V): 1.856 0.073 0.436 -0.071 0.681 0.642 RESID 57 (Q): 0.393 0.061 0.476 0.272 0.324 -0.092 RESID 58 (L): -0.152 0.056 1.397 0.387 0.360 0.354 RESID 59 (A): 0.086 0.227 0.626 -0.693 0.018 -0.008 RESID 60 (Q): 0.519 0.186 -0.514 -0.607 0.186 0.067 RESID 61 (Q): 0.455 0.131 -0.675 -0.663 0.355 0.139 RESID 62 (Q): 0.189 0.099 -0.635 -0.973 0.077 -0.303 RESID 63 (A): 1.086 0.040 0.066 -0.441 0.275 -0.102 RESID 64 (A): 0.167 -0.029 -0.164 -0.739 -0.365 0.263 RESID 65 (L): 0.407 -0.036 1.210 -0.017 -0.177 0.186 RESID 66 (Q): 4.882 0.352 0.304 -0.858 2.367 -0.438 RESID 67 (K): 4.198 -0.083 1.461 0.251 -0.403 -0.211 RESID 68 (Q): 2.800 -0.167 -0.476 0.484 -0.266 0.294 DATA CS_STAT_INFO N RMS: 1.785 ppm Count: 65 Average Difference: 0.253 +/- 1.780 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 68 Average Difference: -0.024 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 67 Average Difference: -0.193 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 0.765 ppm Count: 67 Average Difference: -0.066 +/- 0.768 ppm DATA CS_STAT_INFO CB RMS: 0.791 ppm Count: 66 Average Difference: -0.051 +/- 0.796 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 65 Average Difference: -0.010 +/- 0.424 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.165 0.282 RESID 2 (Q): C 176.144 176.144 177.411 -1.267 RESID 2 (Q): CA 56.209 56.209 58.577 -2.368 RESID 2 (Q): CB 29.459 29.459 27.630 1.829 RESID 3 (Q): N 122.052 122.052 117.067 4.985 RESID 3 (Q): HA 4.323 4.323 4.417 -0.094 RESID 3 (Q): C 176.988 176.988 177.904 -0.916 RESID 3 (Q): CA 57.403 57.403 58.432 -1.029 RESID 3 (Q): CB 29.239 29.239 27.793 1.446 RESID 3 (Q): H 8.780 8.780 8.670 0.110 RESID 4 (K): N 121.855 121.855 120.642 1.213 RESID 4 (K): HA 4.004 4.004 4.277 -0.273 RESID 4 (K): C 177.638 177.638 178.576 -0.938 RESID 4 (K): CA 60.239 60.239 58.722 1.517 RESID 4 (K): CB 32.699 32.699 32.605 0.094 RESID 4 (K): H 8.528 8.528 7.688 0.840 RESID 5 (Q): N 116.397 116.397 118.786 -2.389 RESID 5 (Q): HA 3.941 3.941 3.925 0.016 RESID 5 (Q): C 178.761 178.761 178.590 0.171 RESID 5 (Q): CA 59.349 59.349 58.712 0.637 RESID 5 (Q): CB 27.950 27.950 28.215 -0.265 RESID 5 (Q): H 8.223 8.223 7.587 0.636 RESID 6 (Q): N 119.262 119.262 118.237 1.025 RESID 6 (Q): HA 4.128 4.128 4.095 0.033 RESID 6 (Q): C 179.018 179.018 178.376 0.642 RESID 6 (Q): CA 59.089 59.089 58.789 0.300 RESID 6 (Q): CB 28.710 28.710 28.156 0.554 RESID 6 (Q): H 7.848 7.848 8.006 -0.158 RESID 7 (I): N 121.296 121.296 121.169 0.127 RESID 7 (I): HA 3.583 3.583 3.839 -0.256 RESID 7 (I): C 177.833 177.833 178.053 -0.220 RESID 7 (I): CA 65.129 65.129 62.715 2.414 RESID 7 (I): CB 38.206 38.206 37.190 1.016 RESID 7 (I): H 8.095 8.095 7.271 0.824 RESID 8 (M): N 117.603 117.603 119.299 -1.696 RESID 8 (M): HA 3.985 3.985 4.099 -0.114 RESID 8 (M): C 177.355 177.355 178.954 -1.599 RESID 8 (M): CA 59.932 59.932 59.583 0.349 RESID 8 (M): CB 32.721 32.721 32.098 0.623 RESID 8 (M): H 8.672 8.672 8.262 0.410 RESID 9 (A): N 118.774 118.774 121.652 -2.878 RESID 9 (A): HA 4.046 4.046 4.008 0.038 RESID 9 (A): C 180.546 180.546 179.255 1.291 RESID 9 (A): CA 55.385 55.385 55.178 0.207 RESID 9 (A): CB 17.898 17.898 17.915 -0.017 RESID 9 (A): H 7.795 7.795 8.247 -0.452 RESID 10 (A): N 120.854 120.854 121.262 -0.408 RESID 10 (A): HA 4.205 4.205 4.090 0.115 RESID 10 (A): C 181.200 181.200 179.586 1.614 RESID 10 (A): CA 55.012 55.012 54.732 0.280 RESID 10 (A): CB 19.261 19.261 18.273 0.988 RESID 10 (A): H 7.438 7.438 7.460 -0.022 RESID 11 (L): N 120.775 120.775 118.928 1.847 RESID 11 (L): HA 3.748 3.748 3.738 0.010 RESID 11 (L): C 179.041 179.041 179.340 -0.299 RESID 11 (L): CA 58.346 58.346 57.886 0.460 RESID 11 (L): CB 39.977 39.977 41.070 -1.093 RESID 11 (L): H 8.757 8.757 8.548 0.209 RESID 12 (N): N 116.313 116.313 118.144 -1.831 RESID 12 (N): HA 4.564 4.564 4.455 0.109 RESID 12 (N): C 178.900 178.900 177.763 1.137 RESID 12 (N): CA 54.065 54.065 56.382 -2.317 RESID 12 (N): CB 36.993 36.993 38.151 -1.158 RESID 12 (N): H 8.850 8.850 8.529 0.321 RESID 13 (S): N 114.747 114.747 115.356 -0.609 RESID 13 (S): HA 4.370 4.370 4.189 0.181 RESID 13 (S): C 176.515 176.515 176.726 -0.211 RESID 13 (S): CA 61.141 61.141 61.285 -0.144 RESID 13 (S): CB 63.044 63.044 63.324 -0.280 RESID 13 (S): H 7.672 7.672 7.796 -0.124 RESID 14 (Q): N 119.954 119.954 117.896 2.058 RESID 14 (Q): HA 4.218 4.218 4.283 -0.065 RESID 14 (Q): C 178.208 178.208 177.261 0.947 RESID 14 (Q): CA 57.749 57.749 57.865 -0.116 RESID 14 (Q): CB 28.700 28.700 29.026 -0.326 RESID 14 (Q): H 7.573 7.573 7.787 -0.214 RESID 15 (T): N 107.493 107.493 107.351 0.142 RESID 15 (T): HA 3.899 3.899 4.448 -0.549 RESID 15 (T): C 174.683 174.683 175.321 -0.638 RESID 15 (T): CA 61.551 61.551 60.487 1.064 RESID 15 (T): CB 69.226 69.226 69.605 -0.379 RESID 15 (T): H 7.741 7.741 7.498 0.243 RESID 16 (A): N 124.034 124.034 126.408 -2.374 RESID 16 (A): HA 4.135 4.135 4.015 0.120 RESID 16 (A): C 179.899 179.899 178.526 1.373 RESID 16 (A): CA 56.207 56.207 55.827 0.380 RESID 16 (A): CB 18.724 18.724 17.946 0.778 RESID 16 (A): H 6.873 6.873 7.758 -0.885 RESID 17 (V): N 117.150 117.150 117.650 -0.500 RESID 17 (V): HA 3.714 3.714 3.817 -0.103 RESID 17 (V): C 178.537 178.537 177.505 1.032 RESID 17 (V): CA 66.508 66.508 65.077 1.431 RESID 17 (V): CB 31.693 31.693 31.319 0.374 RESID 17 (V): H 8.162 8.162 8.387 -0.225 RESID 18 (Q): N 119.489 119.489 119.192 0.297 RESID 18 (Q): HA 4.057 4.057 4.102 -0.045 RESID 18 (Q): C 180.429 180.429 178.829 1.600 RESID 18 (Q): CA 59.699 59.699 59.381 0.318 RESID 18 (Q): CB 29.186 29.186 28.475 0.711 RESID 18 (Q): H 8.451 8.451 8.063 0.388 RESID 19 (F): N 117.940 117.940 118.963 -1.023 RESID 19 (F): HA 4.830 4.830 4.452 0.378 RESID 19 (F): C 177.858 177.858 178.298 -0.440 RESID 19 (F): CA 57.029 57.029 58.706 -1.677 RESID 19 (F): CB 35.905 35.905 38.179 -2.274 RESID 19 (F): H 8.924 8.924 8.850 0.074 RESID 20 (Q): N 120.297 120.297 119.503 0.794 RESID 20 (Q): HA 4.106 4.106 4.056 0.050 RESID 20 (Q): C 178.986 178.986 178.598 0.388 RESID 20 (Q): CA 59.563 59.563 59.541 0.022 RESID 20 (Q): CB 27.895 27.895 28.549 -0.654 RESID 20 (Q): H 8.264 8.264 8.123 0.141 RESID 21 (Q): N 118.595 118.595 119.505 -0.910 RESID 21 (Q): HA 4.082 4.082 4.050 0.032 RESID 21 (Q): C 178.806 178.806 178.649 0.157 RESID 21 (Q): CA 59.170 59.170 59.108 0.061 RESID 21 (Q): CB 28.196 28.196 28.833 -0.637 RESID 21 (Q): H 8.527 8.527 8.377 0.150 RESID 22 (Y): N 119.594 119.594 120.568 -0.974 RESID 22 (Y): HA 4.247 4.247 4.186 0.061 RESID 22 (Y): C 177.789 177.789 176.978 0.811 RESID 22 (Y): CA 61.712 61.712 60.581 1.131 RESID 22 (Y): CB 38.724 38.724 38.464 0.260 RESID 22 (Y): H 7.843 7.843 7.988 -0.145 RESID 23 (A): N 120.663 120.663 121.448 -0.785 RESID 23 (A): HA 3.857 3.857 3.809 0.048 RESID 23 (A): C 179.319 179.319 178.781 0.538 RESID 23 (A): CA 55.589 55.589 54.968 0.621 RESID 23 (A): CB 18.482 18.482 18.223 0.259 RESID 23 (A): H 8.612 8.612 8.668 -0.056 RESID 24 (A): N 119.002 119.002 120.863 -1.861 RESID 24 (A): HA 3.938 3.938 4.092 -0.154 RESID 24 (A): C 178.987 178.987 179.224 -0.237 RESID 24 (A): CA 54.317 54.317 54.583 -0.266 RESID 24 (A): CB 17.891 17.891 18.838 -0.947 RESID 24 (A): H 8.168 8.168 8.326 -0.158 RESID 25 (Q): N 115.599 115.599 116.442 -0.843 RESID 25 (Q): HA 4.004 4.004 4.037 -0.033 RESID 25 (Q): C 177.818 177.818 177.855 -0.037 RESID 25 (Q): CA 57.454 57.454 57.908 -0.454 RESID 25 (Q): CB 28.455 28.455 28.482 -0.027 RESID 25 (Q): H 7.300 7.300 7.534 -0.234 RESID 26 (Q): N 116.989 116.989 117.692 -0.703 RESID 26 (Q): HA 3.704 3.704 3.837 -0.133 RESID 26 (Q): C 175.979 175.979 175.877 0.102 RESID 26 (Q): CA 56.788 56.788 56.947 -0.159 RESID 26 (Q): CB 29.080 29.080 29.299 -0.219 RESID 26 (Q): H 7.401 7.401 7.471 -0.070 RESID 27 (Y): N 114.712 114.712 117.689 -2.977 RESID 27 (Y): HA 5.078 5.078 4.880 0.198 RESID 27 (Y): C 172.931 172.931 173.707 -0.776 RESID 27 (Y): CA 55.167 55.167 54.495 0.672 RESID 27 (Y): CB 39.660 39.660 38.274 1.386 RESID 27 (Y): H 7.675 7.675 7.981 -0.306 RESID 28 (P): HA 4.362 4.362 4.439 -0.077 RESID 28 (P): C 179.333 179.333 177.872 1.461 RESID 28 (P): CA 64.394 64.394 64.157 0.237 RESID 28 (P): CB 31.254 31.254 32.276 -1.022 RESID 29 (G): N 110.091 110.091 112.647 -2.556 RESID 29 (G): C 173.218 173.218 174.631 -1.413 RESID 29 (G): CA 45.912 45.912 45.238 0.674 RESID 29 (G): H 8.826 8.826 8.716 0.110 RESID 30 (N): N 118.603 118.603 121.957 -3.354 RESID 30 (N): HA 4.999 4.999 4.818 0.181 RESID 30 (N): C 173.977 173.977 175.248 -1.271 RESID 30 (N): CA 51.185 51.185 50.959 0.226 RESID 30 (N): CB 38.426 38.426 37.551 0.875 RESID 30 (N): H 7.293 7.293 7.771 -0.478 RESID 31 (Y): N 125.240 125.240 122.822 2.418 RESID 31 (Y): HA 3.898 3.898 4.450 -0.552 RESID 31 (Y): C 177.343 177.343 176.916 0.427 RESID 31 (Y): CA 61.811 61.811 60.370 1.441 RESID 31 (Y): CB 38.357 38.357 37.532 0.825 RESID 31 (Y): H 8.509 8.509 8.047 0.462 RESID 32 (E): N 118.993 118.993 119.339 -0.346 RESID 32 (E): HA 3.900 3.900 3.915 -0.015 RESID 32 (E): C 179.549 179.549 178.806 0.743 RESID 32 (E): CA 60.112 60.112 58.515 1.597 RESID 32 (E): CB 29.168 29.168 28.349 0.820 RESID 32 (E): H 8.714 8.714 7.298 1.416 RESID 33 (Q): N 117.037 117.037 119.260 -2.223 RESID 33 (Q): HA 3.733 3.733 3.798 -0.065 RESID 33 (Q): C 179.119 179.119 178.577 0.542 RESID 33 (Q): CA 57.702 57.702 58.109 -0.407 RESID 33 (Q): CB 27.626 27.626 27.845 -0.219 RESID 33 (Q): H 7.536 7.536 8.254 -0.718 RESID 34 (Q): N 117.723 117.723 119.403 -1.680 RESID 34 (Q): HA 3.811 3.811 4.073 -0.262 RESID 34 (Q): C 177.634 177.634 178.642 -1.008 RESID 34 (Q): CA 60.165 60.165 59.453 0.712 RESID 34 (Q): CB 27.501 27.501 28.591 -1.090 RESID 34 (Q): H 7.968 7.968 8.278 -0.310 RESID 35 (Q): N 115.293 115.293 119.035 -3.742 RESID 35 (Q): HA 3.791 3.791 4.124 -0.333 RESID 35 (Q): C 178.757 178.757 178.704 0.053 RESID 35 (Q): CA 58.610 58.610 58.651 -0.041 RESID 35 (Q): CB 28.205 28.205 28.509 -0.304 RESID 35 (Q): H 7.870 7.870 7.980 -0.110 RESID 36 (I): N 120.769 120.769 120.568 0.201 RESID 36 (I): HA 3.564 3.564 3.667 -0.103 RESID 36 (I): C 178.273 178.273 178.180 0.093 RESID 36 (I): CA 65.236 65.236 65.247 -0.011 RESID 36 (I): CB 38.373 38.373 37.660 0.713 RESID 36 (I): H 7.503 7.503 8.209 -0.706 RESID 37 (L): N 121.056 121.056 121.497 -0.441 RESID 37 (L): HA 4.309 4.309 4.067 0.242 RESID 37 (L): C 178.348 178.348 178.207 0.141 RESID 37 (L): CA 57.734 57.734 57.936 -0.202 RESID 37 (L): CB 41.516 41.516 41.771 -0.255 RESID 37 (L): H 7.678 7.678 7.903 -0.225 RESID 38 (I): N 119.334 119.334 119.715 -0.381 RESID 38 (I): HA 3.341 3.341 3.502 -0.161 RESID 38 (I): C 177.371 177.371 178.089 -0.718 RESID 38 (I): CA 67.085 67.085 65.733 1.352 RESID 38 (I): CB 38.349 38.349 37.577 0.772 RESID 38 (I): H 8.702 8.702 8.337 0.365 RESID 39 (R): N 117.798 117.798 119.531 -1.733 RESID 39 (R): HA 4.215 4.215 3.957 0.258 RESID 39 (R): C 179.555 179.555 178.895 0.660 RESID 39 (R): CA 59.459 59.459 60.285 -0.826 RESID 39 (R): CB 29.752 29.752 29.863 -0.111 RESID 39 (R): H 7.739 7.739 8.414 -0.675 RESID 40 (Q): N 119.432 119.432 119.003 0.429 RESID 40 (Q): HA 4.137 4.137 4.057 0.080 RESID 40 (Q): C 179.522 179.522 178.543 0.979 RESID 40 (Q): CA 59.260 59.260 59.062 0.198 RESID 40 (Q): CB 28.358 28.358 28.762 -0.404 RESID 40 (Q): H 7.811 7.811 7.718 0.093 RESID 41 (L): N 121.592 121.592 120.627 0.965 RESID 41 (L): HA 3.687 3.687 3.723 -0.036 RESID 41 (L): C 178.974 178.974 179.225 -0.251 RESID 41 (L): CA 57.963 57.963 57.736 0.227 RESID 41 (L): CB 39.852 39.852 40.818 -0.966 RESID 41 (L): H 8.648 8.648 8.612 0.036 RESID 42 (Q): N 119.054 119.054 118.674 0.380 RESID 42 (Q): HA 4.544 4.544 4.439 0.105 RESID 42 (Q): C 180.176 180.176 178.924 1.252 RESID 42 (Q): CA 59.234 59.234 58.839 0.395 RESID 42 (Q): CB 27.920 27.920 28.372 -0.452 RESID 42 (Q): H 8.641 8.641 8.545 0.096 RESID 43 (E): N 121.517 121.517 121.801 -0.284 RESID 43 (E): HA 4.236 4.236 4.095 0.141 RESID 43 (E): C 179.721 179.721 179.085 0.636 RESID 43 (E): CA 59.667 59.667 59.782 -0.115 RESID 43 (E): CB 29.258 29.258 29.453 -0.195 RESID 43 (E): H 8.111 8.111 8.173 -0.062 RESID 44 (Q): N 119.240 119.240 118.273 0.967 RESID 44 (Q): HA 4.116 4.116 4.035 0.081 RESID 44 (Q): C 179.012 179.012 178.371 0.641 RESID 44 (Q): CA 59.149 59.149 59.182 -0.033 RESID 44 (Q): CB 28.854 28.854 28.778 0.076 RESID 44 (Q): H 8.372 8.372 8.322 0.050 RESID 45 (H): N 121.705 121.705 120.890 0.815 RESID 45 (H): HA 4.280 4.280 4.298 -0.018 RESID 45 (H): C 176.395 176.395 177.282 -0.887 RESID 45 (H): CA 60.359 60.359 59.117 1.242 RESID 45 (H): CB 32.325 32.325 30.578 1.747 RESID 45 (H): H 9.472 9.472 8.400 1.072 RESID 46 (Y): N 119.039 119.039 120.677 -1.638 RESID 46 (Y): HA 3.849 3.849 4.032 -0.183 RESID 46 (Y): C 176.664 176.664 178.147 -1.483 RESID 46 (Y): CA 62.251 62.251 61.907 0.344 RESID 46 (Y): CB 37.672 37.672 38.437 -0.765 RESID 46 (Y): H 8.253 8.253 8.729 -0.476 RESID 47 (Q): N 116.407 116.407 117.511 -1.104 RESID 47 (Q): HA 3.784 3.784 3.878 -0.094 RESID 47 (Q): C 179.048 179.048 178.622 0.426 RESID 47 (Q): CA 58.949 58.949 59.239 -0.290 RESID 47 (Q): CB 28.181 28.181 28.149 0.032 RESID 47 (Q): H 7.814 7.814 8.491 -0.677 RESID 48 (Q): N 119.803 119.803 120.052 -0.249 RESID 48 (Q): HA 3.977 3.977 4.088 -0.111 RESID 48 (Q): C 177.741 177.741 178.185 -0.444 RESID 48 (Q): CA 58.314 58.314 58.420 -0.106 RESID 48 (Q): CB 28.328 28.328 28.418 -0.090 RESID 48 (Q): H 8.645 8.645 8.581 0.064 RESID 49 (Y): N 121.342 121.342 121.700 -0.358 RESID 49 (Y): HA 3.640 3.640 4.149 -0.509 RESID 49 (Y): C 176.021 176.021 177.536 -1.515 RESID 49 (Y): CA 62.109 62.109 61.616 0.493 RESID 49 (Y): CB 38.907 38.907 38.272 0.635 RESID 49 (Y): H 9.105 9.105 8.743 0.362 RESID 50 (M): N 115.522 115.522 118.429 -2.907 RESID 50 (M): HA 4.040 4.040 3.648 0.392 RESID 50 (M): C 179.841 179.841 178.361 1.480 RESID 50 (M): CA 56.623 56.623 58.535 -1.911 RESID 50 (M): CB 30.099 30.099 32.176 -2.077 RESID 50 (M): H 8.060 8.060 8.305 -0.245 RESID 51 (Q): N 118.942 118.942 118.268 0.674 RESID 51 (Q): HA 4.065 4.065 3.892 0.173 RESID 51 (Q): C 178.707 178.707 178.545 0.162 RESID 51 (Q): CA 58.941 58.941 59.477 -0.536 RESID 51 (Q): CB 28.489 28.489 28.455 0.034 RESID 51 (Q): H 7.830 7.830 7.940 -0.110 RESID 52 (Q): N 119.210 119.210 119.644 -0.434 RESID 52 (Q): HA 4.057 4.057 4.116 -0.059 RESID 52 (Q): C 178.738 178.738 178.482 0.256 RESID 52 (Q): CA 58.749 58.749 58.164 0.585 RESID 52 (Q): CB 28.403 28.403 28.377 0.026 RESID 52 (Q): H 8.187 8.187 8.180 0.007 RESID 53 (L): N 121.233 121.233 121.335 -0.102 RESID 53 (L): HA 3.841 3.841 3.865 -0.024 RESID 53 (L): C 179.191 179.191 177.923 1.268 RESID 53 (L): CA 57.745 57.745 57.718 0.027 RESID 53 (L): CB 41.866 41.866 41.218 0.648 RESID 53 (L): H 8.441 8.441 8.153 0.288 RESID 54 (Y): N 118.505 118.505 119.343 -0.838 RESID 54 (Y): HA 4.318 4.318 3.880 0.438 RESID 54 (Y): C 177.535 177.535 177.564 -0.029 RESID 54 (Y): CA 60.477 60.477 62.145 -1.667 RESID 54 (Y): CB 37.786 37.786 38.278 -0.492 RESID 54 (Y): H 7.819 7.819 8.003 -0.184 RESID 55 (Q): N 117.299 117.299 117.972 -0.673 RESID 55 (Q): HA 3.899 3.899 4.013 -0.114 RESID 55 (Q): C 179.041 179.041 178.428 0.613 RESID 55 (Q): CA 58.709 58.709 59.128 -0.419 RESID 55 (Q): CB 28.215 28.215 28.652 -0.437 RESID 55 (Q): H 7.735 7.735 7.755 -0.020 RESID 56 (V): N 120.879 120.879 120.040 0.839 RESID 56 (V): HA 3.792 3.792 3.625 0.167 RESID 56 (V): C 178.262 178.262 177.797 0.465 RESID 56 (V): CA 65.942 65.942 66.514 -0.572 RESID 56 (V): CB 31.879 31.879 31.543 0.337 RESID 56 (V): H 8.014 8.014 7.677 0.337 RESID 57 (Q): N 120.513 120.513 120.172 0.341 RESID 57 (Q): HA 4.060 4.060 3.982 0.078 RESID 57 (Q): C 178.772 178.772 178.318 0.454 RESID 57 (Q): CA 58.616 58.616 58.232 0.384 RESID 57 (Q): CB 27.985 27.985 27.729 0.256 RESID 57 (Q): H 8.103 8.103 8.271 -0.168 RESID 58 (L): N 121.244 121.244 121.594 -0.350 RESID 58 (L): HA 4.005 4.005 3.907 0.098 RESID 58 (L): C 179.134 179.134 177.710 1.424 RESID 58 (L): CA 57.506 57.506 57.170 0.336 RESID 58 (L): CB 41.803 41.803 41.391 0.412 RESID 58 (L): H 8.176 8.176 7.982 0.194 RESID 59 (A): N 121.608 121.608 121.390 0.218 RESID 59 (A): HA 4.165 4.165 3.932 0.233 RESID 59 (A): C 180.497 180.497 179.895 0.602 RESID 59 (A): CA 54.582 54.582 55.300 -0.718 RESID 59 (A): CB 18.053 18.053 18.072 -0.019 RESID 59 (A): H 7.833 7.833 7.940 -0.107 RESID 60 (Q): N 118.335 118.335 117.566 0.769 RESID 60 (Q): HA 4.148 4.148 3.953 0.195 RESID 60 (Q): C 178.334 178.334 178.469 -0.135 RESID 60 (Q): CA 57.977 57.977 58.598 -0.621 RESID 60 (Q): CB 28.435 28.435 28.213 0.222 RESID 60 (Q): H 8.081 8.081 7.980 0.101 RESID 61 (Q): N 120.206 120.206 119.999 0.207 RESID 61 (Q): HA 4.162 4.162 3.934 0.228 RESID 61 (Q): C 178.002 178.002 178.482 -0.480 RESID 61 (Q): CA 57.905 57.905 59.026 -1.121 RESID 61 (Q): CB 28.579 28.579 28.538 0.041 RESID 61 (Q): H 8.111 8.111 8.133 -0.022 RESID 62 (Q): N 118.980 118.980 118.201 0.779 RESID 62 (Q): HA 4.129 4.129 4.051 0.078 RESID 62 (Q): C 177.624 177.624 178.335 -0.711 RESID 62 (Q): CA 57.636 57.636 58.418 -0.782 RESID 62 (Q): CB 28.636 28.636 28.357 0.279 RESID 62 (Q): H 8.203 8.203 8.538 -0.335 RESID 63 (A): N 122.712 122.712 121.828 0.884 RESID 63 (A): HA 4.206 4.206 4.130 0.076 RESID 63 (A): C 178.922 178.922 178.981 -0.059 RESID 63 (A): CA 53.896 53.896 54.399 -0.503 RESID 63 (A): CB 18.459 18.459 18.208 0.251 RESID 63 (A): H 8.004 8.004 7.896 0.108 RESID 64 (A): N 120.813 120.813 121.169 -0.356 RESID 64 (A): HA 4.232 4.232 4.213 0.019 RESID 64 (A): C 178.732 178.732 179.178 -0.446 RESID 64 (A): CA 53.516 53.516 54.208 -0.692 RESID 64 (A): CB 18.630 18.630 18.872 -0.242 RESID 64 (A): H 7.837 7.837 7.663 0.174 RESID 65 (L): N 119.196 119.196 119.102 0.094 RESID 65 (L): HA 4.257 4.257 4.235 0.022 RESID 65 (L): C 178.038 178.038 177.605 0.433 RESID 65 (L): CA 55.822 55.822 56.639 -0.817 RESID 65 (L): CB 42.264 42.264 41.901 0.363 RESID 65 (L): H 7.765 7.765 8.034 -0.269 RESID 66 (Q): N 119.365 119.365 114.923 4.442 RESID 66 (Q): HA 4.275 4.275 3.972 0.303 RESID 66 (Q): C 176.120 176.120 175.750 0.370 RESID 66 (Q): CA 56.067 56.067 57.158 -1.091 RESID 66 (Q): CB 29.132 29.132 26.388 2.744 RESID 66 (Q): H 7.967 7.967 8.365 -0.398 RESID 67 (K): N 121.521 121.521 117.927 3.594 RESID 67 (K): HA 4.309 4.309 4.388 -0.079 RESID 67 (K): C 176.437 176.437 176.224 0.213 RESID 67 (K): CA 56.389 56.389 54.649 1.740 RESID 67 (K): CB 33.041 33.041 32.785 0.256 RESID 67 (K): H 8.053 8.053 8.175 -0.122 RESID 68 (Q): N 121.970 121.970 117.987 3.983 RESID 68 (Q): HA 4.339 4.339 3.980 0.359 RESID 68 (Q): C 175.120 175.120 175.657 -0.537 RESID 68 (Q): CA 56.000 56.000 56.523 -0.523 RESID 68 (Q): CB 29.498 29.498 27.281 2.217 RESID 68 (Q): H 8.314 8.314 8.289 0.025 N HA C CA CB H RESID 3 (Q): 4.985 -0.094 -0.916 -1.029 1.446 0.110 RESID 4 (K): 1.213 -0.273 -0.938 1.517 0.094 0.840 RESID 5 (Q): -2.389 0.016 0.171 0.637 -0.265 0.636 RESID 6 (Q): 1.025 0.033 0.642 0.300 0.554 -0.158 RESID 7 (I): 0.127 -0.256 -0.220 2.414 1.016 0.824 RESID 8 (M): -1.696 -0.114 -1.599 0.349 0.623 0.410 RESID 9 (A): -2.878 0.038 1.291 0.207 -0.017 -0.452 RESID 10 (A): -0.408 0.115 1.614 0.280 0.988 -0.022 RESID 11 (L): 1.847 0.010 -0.299 0.460 -1.093 0.209 RESID 12 (N): -1.831 0.109 1.137 -2.317 -1.158 0.321 RESID 13 (S): -0.609 0.181 -0.211 -0.144 -0.280 -0.124 RESID 14 (Q): 2.058 -0.065 0.947 -0.116 -0.326 -0.214 RESID 15 (T): 0.142 -0.549 -0.638 1.064 -0.379 0.243 RESID 16 (A): -2.374 0.120 1.373 0.380 0.778 -0.885 RESID 17 (V): -0.500 -0.103 1.032 1.431 0.374 -0.225 RESID 18 (Q): 0.297 -0.045 1.600 0.318 0.711 0.388 RESID 19 (F): -1.023 0.378 -0.440 -1.677 -2.274 0.074 RESID 20 (Q): 0.794 0.050 0.388 0.022 -0.654 0.141 RESID 21 (Q): -0.910 0.032 0.157 0.061 -0.637 0.150 RESID 22 (Y): -0.974 0.061 0.811 1.131 0.260 -0.145 RESID 23 (A): -0.785 0.048 0.538 0.621 0.259 -0.056 RESID 24 (A): -1.861 -0.154 -0.237 -0.266 -0.947 -0.158 RESID 25 (Q): -0.843 -0.033 -0.037 -0.454 -0.027 -0.234 RESID 26 (Q): -0.703 -0.133 0.102 -0.159 -0.219 -0.070 RESID 27 (Y): -2.977 0.198 -0.776 0.672 1.386 -0.306 RESID 28 (P): ----- -0.077 1.461 0.237 -1.022 ----- RESID 29 (G): -2.556 ----- -1.413 0.674 ----- 0.110 RESID 30 (N): -3.354 0.181 -1.271 0.226 0.875 -0.478 RESID 31 (Y): 2.418 -0.552 0.427 1.441 0.825 0.462 RESID 32 (E): -0.346 -0.015 0.743 1.597 0.820 1.416 RESID 33 (Q): -2.223 -0.065 0.542 -0.407 -0.219 -0.718 RESID 34 (Q): -1.680 -0.262 -1.008 0.712 -1.090 -0.310 RESID 35 (Q): -3.742 -0.333 0.053 -0.041 -0.304 -0.110 RESID 36 (I): 0.201 -0.103 0.093 -0.011 0.713 -0.706 RESID 37 (L): -0.441 0.242 0.141 -0.202 -0.255 -0.225 RESID 38 (I): -0.381 -0.161 -0.718 1.352 0.772 0.365 RESID 39 (R): -1.733 0.258 0.660 -0.826 -0.111 -0.675 RESID 40 (Q): 0.429 0.080 0.979 0.198 -0.404 0.093 RESID 41 (L): 0.965 -0.036 -0.251 0.227 -0.966 0.036 RESID 42 (Q): 0.380 0.105 1.252 0.395 -0.452 0.096 RESID 43 (E): -0.284 0.141 0.636 -0.115 -0.195 -0.062 RESID 44 (Q): 0.967 0.081 0.641 -0.033 0.076 0.050 RESID 45 (H): 0.815 -0.018 -0.887 1.242 1.747 1.072 RESID 46 (Y): -1.638 -0.183 -1.483 0.344 -0.765 -0.476 RESID 47 (Q): -1.104 -0.094 0.426 -0.290 0.032 -0.677 RESID 48 (Q): -0.249 -0.111 -0.444 -0.106 -0.090 0.064 RESID 49 (Y): -0.358 -0.509 -1.515 0.493 0.635 0.362 RESID 50 (M): -2.907 0.392 1.480 -1.911 -2.077 -0.245 RESID 51 (Q): 0.674 0.173 0.162 -0.536 0.034 -0.110 RESID 52 (Q): -0.434 -0.059 0.256 0.585 0.026 0.007 RESID 53 (L): -0.102 -0.024 1.268 0.027 0.648 0.288 RESID 54 (Y): -0.838 0.438 -0.029 -1.667 -0.492 -0.184 RESID 55 (Q): -0.673 -0.114 0.613 -0.419 -0.437 -0.020 RESID 56 (V): 0.839 0.167 0.465 -0.572 0.337 0.337 RESID 57 (Q): 0.341 0.078 0.454 0.384 0.256 -0.168 RESID 58 (L): -0.350 0.098 1.424 0.336 0.412 0.194 RESID 59 (A): 0.218 0.233 0.602 -0.718 -0.019 -0.107 RESID 60 (Q): 0.769 0.195 -0.135 -0.621 0.222 0.101 RESID 61 (Q): 0.207 0.228 -0.480 -1.121 0.041 -0.022 RESID 62 (Q): 0.779 0.078 -0.711 -0.782 0.279 -0.335 RESID 63 (A): 0.884 0.076 -0.059 -0.503 0.251 0.108 RESID 64 (A): -0.356 0.019 -0.446 -0.692 -0.242 0.174 RESID 65 (L): 0.094 0.022 0.433 -0.817 0.363 -0.269 RESID 66 (Q): 4.442 0.303 0.370 -1.091 2.744 -0.398 RESID 67 (K): 3.594 -0.079 0.213 1.740 0.256 -0.122 RESID 68 (Q): 3.983 0.359 -0.537 -0.523 2.217 0.025 DATA CS_STAT_INFO N RMS: 1.742 ppm Count: 65 Average Difference: 0.200 +/- 1.744 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 68 Average Difference: -0.024 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 67 Average Difference: -0.129 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 67 Average Difference: -0.023 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 0.877 ppm Count: 66 Average Difference: -0.113 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 65 Average Difference: -0.004 +/- 0.409 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.722 -0.275 RESID 2 (Q): C 176.144 176.144 176.375 -0.231 RESID 2 (Q): CA 56.209 56.209 55.224 0.985 RESID 2 (Q): CB 29.459 29.459 32.138 -2.679 RESID 3 (Q): N 122.052 122.052 125.861 -3.809 RESID 3 (Q): HA 4.323 4.323 4.245 0.078 RESID 3 (Q): C 176.988 176.988 177.828 -0.840 RESID 3 (Q): CA 57.403 57.403 58.537 -1.134 RESID 3 (Q): CB 29.239 29.239 28.895 0.344 RESID 3 (Q): H 8.780 8.780 8.795 -0.015 RESID 4 (K): N 121.855 121.855 120.698 1.157 RESID 4 (K): HA 4.004 4.004 3.961 0.043 RESID 4 (K): C 177.638 177.638 178.499 -0.861 RESID 4 (K): CA 60.239 60.239 59.644 0.595 RESID 4 (K): CB 32.699 32.699 32.147 0.552 RESID 4 (K): H 8.528 8.528 8.563 -0.035 RESID 5 (Q): N 116.397 116.397 117.916 -1.519 RESID 5 (Q): HA 3.941 3.941 3.872 0.069 RESID 5 (Q): C 178.761 178.761 178.367 0.394 RESID 5 (Q): CA 59.349 59.349 59.126 0.223 RESID 5 (Q): CB 27.950 27.950 28.449 -0.499 RESID 5 (Q): H 8.223 8.223 7.991 0.232 RESID 6 (Q): N 119.262 119.262 118.831 0.431 RESID 6 (Q): HA 4.128 4.128 4.111 0.017 RESID 6 (Q): C 179.018 179.018 178.280 0.738 RESID 6 (Q): CA 59.089 59.089 58.615 0.474 RESID 6 (Q): CB 28.710 28.710 28.129 0.581 RESID 6 (Q): H 7.848 7.848 7.716 0.132 RESID 7 (I): N 121.296 121.296 121.834 -0.538 RESID 7 (I): HA 3.583 3.583 3.812 -0.229 RESID 7 (I): C 177.833 177.833 178.162 -0.329 RESID 7 (I): CA 65.129 65.129 63.117 2.012 RESID 7 (I): CB 38.206 38.206 37.022 1.184 RESID 7 (I): H 8.095 8.095 7.318 0.777 RESID 8 (M): N 117.603 117.603 119.071 -1.468 RESID 8 (M): HA 3.985 3.985 3.990 -0.005 RESID 8 (M): C 177.355 177.355 178.794 -1.439 RESID 8 (M): CA 59.932 59.932 59.708 0.224 RESID 8 (M): CB 32.721 32.721 32.006 0.715 RESID 8 (M): H 8.672 8.672 8.499 0.173 RESID 9 (A): N 118.774 118.774 121.604 -2.830 RESID 9 (A): HA 4.046 4.046 3.986 0.060 RESID 9 (A): C 180.546 180.546 179.158 1.388 RESID 9 (A): CA 55.385 55.385 55.097 0.288 RESID 9 (A): CB 17.898 17.898 18.032 -0.134 RESID 9 (A): H 7.795 7.795 8.243 -0.448 RESID 10 (A): N 120.854 120.854 121.453 -0.599 RESID 10 (A): HA 4.205 4.205 4.080 0.125 RESID 10 (A): C 181.200 181.200 179.607 1.593 RESID 10 (A): CA 55.012 55.012 54.857 0.155 RESID 10 (A): CB 19.261 19.261 18.269 0.992 RESID 10 (A): H 7.438 7.438 7.685 -0.247 RESID 11 (L): N 120.775 120.775 118.606 2.169 RESID 11 (L): HA 3.748 3.748 3.728 0.020 RESID 11 (L): C 179.041 179.041 179.152 -0.111 RESID 11 (L): CA 58.346 58.346 58.049 0.297 RESID 11 (L): CB 39.977 39.977 41.211 -1.234 RESID 11 (L): H 8.757 8.757 8.613 0.144 RESID 12 (N): N 116.313 116.313 117.617 -1.304 RESID 12 (N): HA 4.564 4.564 4.530 0.034 RESID 12 (N): C 178.900 178.900 176.884 2.016 RESID 12 (N): CA 54.065 54.065 55.984 -1.919 RESID 12 (N): CB 36.993 36.993 38.671 -1.678 RESID 12 (N): H 8.850 8.850 8.522 0.328 RESID 13 (S): N 114.747 114.747 115.728 -0.981 RESID 13 (S): HA 4.370 4.370 4.158 0.212 RESID 13 (S): C 176.515 176.515 177.055 -0.540 RESID 13 (S): CA 61.141 61.141 61.237 -0.096 RESID 13 (S): CB 63.044 63.044 63.304 -0.260 RESID 13 (S): H 7.672 7.672 7.874 -0.202 RESID 14 (Q): N 119.954 119.954 117.569 2.385 RESID 14 (Q): HA 4.218 4.218 4.188 0.030 RESID 14 (Q): C 178.208 178.208 176.633 1.575 RESID 14 (Q): CA 57.749 57.749 57.972 -0.223 RESID 14 (Q): CB 28.700 28.700 28.677 0.024 RESID 14 (Q): H 7.573 7.573 7.863 -0.290 RESID 15 (T): N 107.493 107.493 107.599 -0.106 RESID 15 (T): HA 3.899 3.899 4.246 -0.347 RESID 15 (T): C 174.683 174.683 173.994 0.689 RESID 15 (T): CA 61.551 61.551 59.929 1.622 RESID 15 (T): CB 69.226 69.226 69.051 0.175 RESID 15 (T): H 7.741 7.741 7.110 0.631 RESID 16 (A): N 124.034 124.034 125.907 -1.873 RESID 16 (A): HA 4.135 4.135 4.021 0.114 RESID 16 (A): C 179.899 179.899 178.769 1.130 RESID 16 (A): CA 56.207 56.207 55.796 0.411 RESID 16 (A): CB 18.724 18.724 18.178 0.546 RESID 16 (A): H 6.873 6.873 7.253 -0.380 RESID 17 (V): N 117.150 117.150 117.883 -0.733 RESID 17 (V): HA 3.714 3.714 3.712 0.002 RESID 17 (V): C 178.537 178.537 177.250 1.287 RESID 17 (V): CA 66.508 66.508 65.245 1.263 RESID 17 (V): CB 31.693 31.693 31.763 -0.070 RESID 17 (V): H 8.162 8.162 8.406 -0.244 RESID 18 (Q): N 119.489 119.489 119.205 0.284 RESID 18 (Q): HA 4.057 4.057 4.240 -0.183 RESID 18 (Q): C 180.429 180.429 178.800 1.629 RESID 18 (Q): CA 59.699 59.699 58.908 0.791 RESID 18 (Q): CB 29.186 29.186 28.545 0.641 RESID 18 (Q): H 8.451 8.451 7.992 0.459 RESID 19 (F): N 117.940 117.940 118.749 -0.809 RESID 19 (F): HA 4.830 4.830 4.447 0.383 RESID 19 (F): C 177.858 177.858 178.268 -0.410 RESID 19 (F): CA 57.029 57.029 58.592 -1.563 RESID 19 (F): CB 35.905 35.905 38.160 -2.255 RESID 19 (F): H 8.924 8.924 8.696 0.228 RESID 20 (Q): N 120.297 120.297 119.552 0.745 RESID 20 (Q): HA 4.106 4.106 4.026 0.080 RESID 20 (Q): C 178.986 178.986 178.642 0.344 RESID 20 (Q): CA 59.563 59.563 59.526 0.037 RESID 20 (Q): CB 27.895 27.895 28.564 -0.669 RESID 20 (Q): H 8.264 8.264 8.113 0.151 RESID 21 (Q): N 118.595 118.595 119.502 -0.907 RESID 21 (Q): HA 4.082 4.082 4.055 0.027 RESID 21 (Q): C 178.806 178.806 178.602 0.204 RESID 21 (Q): CA 59.170 59.170 59.106 0.064 RESID 21 (Q): CB 28.196 28.196 28.827 -0.631 RESID 21 (Q): H 8.527 8.527 8.522 0.005 RESID 22 (Y): N 119.594 119.594 121.480 -1.886 RESID 22 (Y): HA 4.247 4.247 4.346 -0.099 RESID 22 (Y): C 177.789 177.789 177.301 0.488 RESID 22 (Y): CA 61.712 61.712 60.324 1.388 RESID 22 (Y): CB 38.724 38.724 38.526 0.198 RESID 22 (Y): H 7.843 7.843 7.989 -0.146 RESID 23 (A): N 120.663 120.663 121.675 -1.012 RESID 23 (A): HA 3.857 3.857 3.804 0.053 RESID 23 (A): C 179.319 179.319 178.727 0.592 RESID 23 (A): CA 55.589 55.589 54.989 0.600 RESID 23 (A): CB 18.482 18.482 18.132 0.350 RESID 23 (A): H 8.612 8.612 8.678 -0.066 RESID 24 (A): N 119.002 119.002 120.827 -1.825 RESID 24 (A): HA 3.938 3.938 4.069 -0.131 RESID 24 (A): C 178.987 178.987 178.795 0.192 RESID 24 (A): CA 54.317 54.317 54.248 0.069 RESID 24 (A): CB 17.891 17.891 18.387 -0.495 RESID 24 (A): H 8.168 8.168 8.009 0.159 RESID 25 (Q): N 115.599 115.599 116.773 -1.174 RESID 25 (Q): HA 4.004 4.004 4.009 -0.005 RESID 25 (Q): C 177.818 177.818 178.255 -0.437 RESID 25 (Q): CA 57.454 57.454 58.148 -0.694 RESID 25 (Q): CB 28.455 28.455 28.937 -0.482 RESID 25 (Q): H 7.300 7.300 7.606 -0.306 RESID 26 (Q): N 116.989 116.989 116.494 0.495 RESID 26 (Q): HA 3.704 3.704 3.793 -0.089 RESID 26 (Q): C 175.979 175.979 176.004 -0.025 RESID 26 (Q): CA 56.788 56.788 57.063 -0.275 RESID 26 (Q): CB 29.080 29.080 29.585 -0.505 RESID 26 (Q): H 7.401 7.401 7.423 -0.022 RESID 27 (Y): N 114.712 114.712 117.651 -2.939 RESID 27 (Y): HA 5.078 5.078 4.888 0.190 RESID 27 (Y): C 172.931 172.931 173.678 -0.747 RESID 27 (Y): CA 55.167 55.167 54.603 0.564 RESID 27 (Y): CB 39.660 39.660 38.228 1.431 RESID 27 (Y): H 7.675 7.675 8.026 -0.351 RESID 28 (P): HA 4.362 4.362 4.317 0.045 RESID 28 (P): C 179.333 179.333 177.912 1.421 RESID 28 (P): CA 64.394 64.394 64.156 0.238 RESID 28 (P): CB 31.254 31.254 32.376 -1.122 RESID 29 (G): N 110.091 110.091 112.752 -2.661 RESID 29 (G): C 173.218 173.218 174.820 -1.602 RESID 29 (G): CA 45.912 45.912 45.325 0.587 RESID 29 (G): H 8.826 8.826 8.748 0.078 RESID 30 (N): N 118.603 118.603 122.429 -3.826 RESID 30 (N): HA 4.999 4.999 4.986 0.013 RESID 30 (N): C 173.977 173.977 174.999 -1.022 RESID 30 (N): CA 51.185 51.185 51.433 -0.248 RESID 30 (N): CB 38.426 38.426 37.559 0.867 RESID 30 (N): H 7.293 7.293 7.756 -0.463 RESID 31 (Y): N 125.240 125.240 126.704 -1.464 RESID 31 (Y): HA 3.898 3.898 4.073 -0.175 RESID 31 (Y): C 177.343 177.343 176.874 0.469 RESID 31 (Y): CA 61.811 61.811 62.660 -0.849 RESID 31 (Y): CB 38.357 38.357 38.781 -0.424 RESID 31 (Y): H 8.509 8.509 7.918 0.591 RESID 32 (E): N 118.993 118.993 118.144 0.849 RESID 32 (E): HA 3.900 3.900 3.851 0.049 RESID 32 (E): C 179.549 179.549 178.762 0.787 RESID 32 (E): CA 60.112 60.112 60.095 0.017 RESID 32 (E): CB 29.168 29.168 28.898 0.270 RESID 32 (E): H 8.714 8.714 8.761 -0.047 RESID 33 (Q): N 117.037 117.037 118.049 -1.012 RESID 33 (Q): HA 3.733 3.733 3.858 -0.125 RESID 33 (Q): C 179.119 179.119 178.515 0.604 RESID 33 (Q): CA 57.702 57.702 58.506 -0.804 RESID 33 (Q): CB 27.626 27.626 27.776 -0.150 RESID 33 (Q): H 7.536 7.536 8.321 -0.785 RESID 34 (Q): N 117.723 117.723 119.696 -1.973 RESID 34 (Q): HA 3.811 3.811 4.003 -0.192 RESID 34 (Q): C 177.634 177.634 178.568 -0.934 RESID 34 (Q): CA 60.165 60.165 59.437 0.728 RESID 34 (Q): CB 27.501 27.501 28.511 -1.010 RESID 34 (Q): H 7.968 7.968 8.322 -0.354 RESID 35 (Q): N 115.293 115.293 118.664 -3.371 RESID 35 (Q): HA 3.791 3.791 3.964 -0.173 RESID 35 (Q): C 178.757 178.757 178.607 0.150 RESID 35 (Q): CA 58.610 58.610 58.301 0.309 RESID 35 (Q): CB 28.205 28.205 28.187 0.018 RESID 35 (Q): H 7.870 7.870 7.793 0.077 RESID 36 (I): N 120.769 120.769 120.705 0.064 RESID 36 (I): HA 3.564 3.564 3.622 -0.058 RESID 36 (I): C 178.273 178.273 178.136 0.137 RESID 36 (I): CA 65.236 65.236 65.242 -0.006 RESID 36 (I): CB 38.373 38.373 37.667 0.706 RESID 36 (I): H 7.503 7.503 8.108 -0.605 RESID 37 (L): N 121.056 121.056 121.342 -0.286 RESID 37 (L): HA 4.309 4.309 4.008 0.301 RESID 37 (L): C 178.348 178.348 178.197 0.151 RESID 37 (L): CA 57.734 57.734 58.040 -0.306 RESID 37 (L): CB 41.516 41.516 41.862 -0.346 RESID 37 (L): H 7.678 7.678 8.009 -0.331 RESID 38 (I): N 119.334 119.334 119.692 -0.358 RESID 38 (I): HA 3.341 3.341 3.428 -0.087 RESID 38 (I): C 177.371 177.371 177.915 -0.544 RESID 38 (I): CA 67.085 67.085 65.692 1.393 RESID 38 (I): CB 38.349 38.349 37.529 0.820 RESID 38 (I): H 8.702 8.702 8.263 0.439 RESID 39 (R): N 117.798 117.798 119.705 -1.907 RESID 39 (R): HA 4.215 4.215 4.211 0.004 RESID 39 (R): C 179.555 179.555 179.244 0.311 RESID 39 (R): CA 59.459 59.459 59.840 -0.381 RESID 39 (R): CB 29.752 29.752 29.961 -0.209 RESID 39 (R): H 7.739 7.739 8.381 -0.642 RESID 40 (Q): N 119.432 119.432 118.789 0.643 RESID 40 (Q): HA 4.137 4.137 4.011 0.126 RESID 40 (Q): C 179.522 179.522 178.478 1.044 RESID 40 (Q): CA 59.260 59.260 59.087 0.173 RESID 40 (Q): CB 28.358 28.358 28.663 -0.305 RESID 40 (Q): H 7.811 7.811 7.562 0.249 RESID 41 (L): N 121.592 121.592 120.111 1.481 RESID 41 (L): HA 3.687 3.687 3.652 0.035 RESID 41 (L): C 178.974 178.974 178.908 0.066 RESID 41 (L): CA 57.963 57.963 57.591 0.372 RESID 41 (L): CB 39.852 39.852 40.771 -0.919 RESID 41 (L): H 8.648 8.648 8.209 0.439 RESID 42 (Q): N 119.054 119.054 118.469 0.585 RESID 42 (Q): HA 4.544 4.544 4.251 0.293 RESID 42 (Q): C 180.176 180.176 178.772 1.404 RESID 42 (Q): CA 59.234 59.234 59.507 -0.273 RESID 42 (Q): CB 27.920 27.920 28.763 -0.843 RESID 42 (Q): H 8.641 8.641 8.518 0.123 RESID 43 (E): N 121.517 121.517 120.862 0.655 RESID 43 (E): HA 4.236 4.236 4.064 0.172 RESID 43 (E): C 179.721 179.721 178.936 0.785 RESID 43 (E): CA 59.667 59.667 59.552 0.115 RESID 43 (E): CB 29.258 29.258 29.505 -0.247 RESID 43 (E): H 8.111 8.111 7.972 0.139 RESID 44 (Q): N 119.240 119.240 118.477 0.763 RESID 44 (Q): HA 4.116 4.116 3.987 0.129 RESID 44 (Q): C 179.012 179.012 178.375 0.637 RESID 44 (Q): CA 59.149 59.149 59.211 -0.062 RESID 44 (Q): CB 28.854 28.854 28.702 0.152 RESID 44 (Q): H 8.372 8.372 8.151 0.221 RESID 45 (H): N 121.705 121.705 120.408 1.297 RESID 45 (H): HA 4.280 4.280 4.282 -0.002 RESID 45 (H): C 176.395 176.395 177.337 -0.942 RESID 45 (H): CA 60.359 60.359 59.056 1.303 RESID 45 (H): CB 32.325 32.325 30.546 1.779 RESID 45 (H): H 9.472 9.472 8.362 1.110 RESID 46 (Y): N 119.039 119.039 120.700 -1.661 RESID 46 (Y): HA 3.849 3.849 4.054 -0.205 RESID 46 (Y): C 176.664 176.664 178.030 -1.366 RESID 46 (Y): CA 62.251 62.251 61.798 0.453 RESID 46 (Y): CB 37.672 37.672 38.464 -0.792 RESID 46 (Y): H 8.253 8.253 8.211 0.042 RESID 47 (Q): N 116.407 116.407 117.356 -0.949 RESID 47 (Q): HA 3.784 3.784 3.832 -0.048 RESID 47 (Q): C 179.048 179.048 178.612 0.436 RESID 47 (Q): CA 58.949 58.949 58.965 -0.016 RESID 47 (Q): CB 28.181 28.181 28.065 0.116 RESID 47 (Q): H 7.814 7.814 8.533 -0.719 RESID 48 (Q): N 119.803 119.803 120.205 -0.402 RESID 48 (Q): HA 3.977 3.977 4.075 -0.098 RESID 48 (Q): C 177.741 177.741 178.201 -0.460 RESID 48 (Q): CA 58.314 58.314 58.432 -0.118 RESID 48 (Q): CB 28.328 28.328 28.333 -0.005 RESID 48 (Q): H 8.645 8.645 8.467 0.178 RESID 49 (Y): N 121.342 121.342 121.870 -0.528 RESID 49 (Y): HA 3.640 3.640 4.206 -0.566 RESID 49 (Y): C 176.021 176.021 177.622 -1.601 RESID 49 (Y): CA 62.109 62.109 61.301 0.808 RESID 49 (Y): CB 38.907 38.907 38.151 0.756 RESID 49 (Y): H 9.105 9.105 8.619 0.486 RESID 50 (M): N 115.522 115.522 118.297 -2.775 RESID 50 (M): HA 4.040 4.040 3.642 0.398 RESID 50 (M): C 179.841 179.841 178.329 1.512 RESID 50 (M): CA 56.623 56.623 58.664 -2.041 RESID 50 (M): CB 30.099 30.099 32.219 -2.120 RESID 50 (M): H 8.060 8.060 8.296 -0.236 RESID 51 (Q): N 118.942 118.942 117.622 1.320 RESID 51 (Q): HA 4.065 4.065 3.920 0.145 RESID 51 (Q): C 178.707 178.707 178.637 0.070 RESID 51 (Q): CA 58.941 58.941 58.747 0.194 RESID 51 (Q): CB 28.489 28.489 28.058 0.431 RESID 51 (Q): H 7.830 7.830 7.913 -0.083 RESID 52 (Q): N 119.210 119.210 119.748 -0.538 RESID 52 (Q): HA 4.057 4.057 4.074 -0.017 RESID 52 (Q): C 178.738 178.738 178.506 0.232 RESID 52 (Q): CA 58.749 58.749 58.726 0.023 RESID 52 (Q): CB 28.403 28.403 28.844 -0.441 RESID 52 (Q): H 8.187 8.187 8.103 0.084 RESID 53 (L): N 121.233 121.233 121.012 0.221 RESID 53 (L): HA 3.841 3.841 3.844 -0.003 RESID 53 (L): C 179.191 179.191 177.993 1.198 RESID 53 (L): CA 57.745 57.745 57.638 0.107 RESID 53 (L): CB 41.866 41.866 41.217 0.650 RESID 53 (L): H 8.441 8.441 8.151 0.290 RESID 54 (Y): N 118.505 118.505 119.080 -0.575 RESID 54 (Y): HA 4.318 4.318 3.915 0.403 RESID 54 (Y): C 177.535 177.535 177.604 -0.069 RESID 54 (Y): CA 60.477 60.477 62.395 -1.918 RESID 54 (Y): CB 37.786 37.786 38.220 -0.434 RESID 54 (Y): H 7.819 7.819 8.068 -0.249 RESID 55 (Q): N 117.299 117.299 117.680 -0.381 RESID 55 (Q): HA 3.899 3.899 4.075 -0.176 RESID 55 (Q): C 179.041 179.041 178.353 0.688 RESID 55 (Q): CA 58.709 58.709 58.921 -0.212 RESID 55 (Q): CB 28.215 28.215 28.570 -0.355 RESID 55 (Q): H 7.735 7.735 7.753 -0.018 RESID 56 (V): N 120.879 120.879 120.449 0.430 RESID 56 (V): HA 3.792 3.792 3.561 0.231 RESID 56 (V): C 178.262 178.262 177.756 0.506 RESID 56 (V): CA 65.942 65.942 66.524 -0.582 RESID 56 (V): CB 31.879 31.879 31.700 0.179 RESID 56 (V): H 8.014 8.014 7.610 0.404 RESID 57 (Q): N 120.513 120.513 119.255 1.258 RESID 57 (Q): HA 4.060 4.060 4.237 -0.177 RESID 57 (Q): C 178.772 178.772 178.320 0.452 RESID 57 (Q): CA 58.616 58.616 58.160 0.456 RESID 57 (Q): CB 27.985 27.985 27.890 0.095 RESID 57 (Q): H 8.103 8.103 8.332 -0.229 RESID 58 (L): N 121.244 121.244 121.457 -0.213 RESID 58 (L): HA 4.005 4.005 3.970 0.035 RESID 58 (L): C 179.134 179.134 178.165 0.969 RESID 58 (L): CA 57.506 57.506 57.288 0.218 RESID 58 (L): CB 41.803 41.803 41.276 0.527 RESID 58 (L): H 8.176 8.176 7.742 0.434 RESID 59 (A): N 121.608 121.608 121.701 -0.093 RESID 59 (A): HA 4.165 4.165 4.009 0.156 RESID 59 (A): C 180.497 180.497 179.830 0.667 RESID 59 (A): CA 54.582 54.582 54.909 -0.327 RESID 59 (A): CB 18.053 18.053 18.315 -0.262 RESID 59 (A): H 7.833 7.833 7.968 -0.135 RESID 60 (Q): N 118.335 118.335 117.739 0.596 RESID 60 (Q): HA 4.148 4.148 3.910 0.238 RESID 60 (Q): C 178.334 178.334 178.873 -0.539 RESID 60 (Q): CA 57.977 57.977 58.942 -0.965 RESID 60 (Q): CB 28.435 28.435 28.516 -0.081 RESID 60 (Q): H 8.081 8.081 8.088 -0.007 RESID 61 (Q): N 120.206 120.206 119.204 1.002 RESID 61 (Q): HA 4.162 4.162 4.023 0.139 RESID 61 (Q): C 178.002 178.002 178.650 -0.648 RESID 61 (Q): CA 57.905 57.905 58.771 -0.866 RESID 61 (Q): CB 28.579 28.579 28.500 0.080 RESID 61 (Q): H 8.111 8.111 7.961 0.150 RESID 62 (Q): N 118.980 118.980 119.362 -0.382 RESID 62 (Q): HA 4.129 4.129 4.050 0.079 RESID 62 (Q): C 177.624 177.624 178.427 -0.803 RESID 62 (Q): CA 57.636 57.636 58.950 -1.315 RESID 62 (Q): CB 28.636 28.636 28.689 -0.053 RESID 62 (Q): H 8.203 8.203 8.575 -0.372 RESID 63 (A): N 122.712 122.712 121.530 1.182 RESID 63 (A): HA 4.206 4.206 4.320 -0.114 RESID 63 (A): C 178.922 178.922 178.708 0.214 RESID 63 (A): CA 53.896 53.896 54.209 -0.313 RESID 63 (A): CB 18.459 18.459 18.480 -0.021 RESID 63 (A): H 8.004 8.004 8.089 -0.085 RESID 64 (A): N 120.813 120.813 120.256 0.557 RESID 64 (A): HA 4.232 4.232 4.169 0.063 RESID 64 (A): C 178.732 178.732 178.551 0.181 RESID 64 (A): CA 53.516 53.516 54.042 -0.526 RESID 64 (A): CB 18.630 18.630 19.203 -0.573 RESID 64 (A): H 7.837 7.837 7.674 0.163 RESID 65 (L): N 119.196 119.196 118.343 0.853 RESID 65 (L): HA 4.257 4.257 4.444 -0.187 RESID 65 (L): C 178.038 178.038 177.619 0.419 RESID 65 (L): CA 55.822 55.822 55.914 -0.092 RESID 65 (L): CB 42.264 42.264 42.352 -0.088 RESID 65 (L): H 7.765 7.765 7.499 0.266 RESID 66 (Q): N 119.365 119.365 114.268 5.097 RESID 66 (Q): HA 4.275 4.275 4.019 0.256 RESID 66 (Q): C 176.120 176.120 176.002 0.118 RESID 66 (Q): CA 56.067 56.067 57.159 -1.092 RESID 66 (Q): CB 29.132 29.132 26.451 2.681 RESID 66 (Q): H 7.967 7.967 8.206 -0.239 RESID 67 (K): N 121.521 121.521 119.108 2.413 RESID 67 (K): HA 4.309 4.309 4.375 -0.066 RESID 67 (K): C 176.437 176.437 175.914 0.523 RESID 67 (K): CA 56.389 56.389 55.941 0.448 RESID 67 (K): CB 33.041 33.041 32.716 0.325 RESID 67 (K): H 8.053 8.053 8.010 0.043 RESID 68 (Q): N 121.970 121.970 117.400 4.570 RESID 68 (Q): HA 4.339 4.339 3.952 0.387 RESID 68 (Q): C 175.120 175.120 174.459 0.661 RESID 68 (Q): CA 56.000 56.000 56.819 -0.819 RESID 68 (Q): CB 29.498 29.498 27.084 2.414 RESID 68 (Q): H 8.314 8.314 8.346 -0.032 N HA C CA CB H RESID 3 (Q): -3.809 0.078 -0.840 -1.134 0.344 -0.015 RESID 4 (K): 1.157 0.043 -0.861 0.595 0.552 -0.035 RESID 5 (Q): -1.519 0.069 0.394 0.223 -0.499 0.232 RESID 6 (Q): 0.431 0.017 0.738 0.474 0.581 0.132 RESID 7 (I): -0.538 -0.229 -0.329 2.012 1.184 0.777 RESID 8 (M): -1.468 -0.005 -1.439 0.224 0.715 0.173 RESID 9 (A): -2.830 0.060 1.388 0.288 -0.134 -0.448 RESID 10 (A): -0.599 0.125 1.593 0.155 0.992 -0.247 RESID 11 (L): 2.169 0.020 -0.111 0.297 -1.234 0.144 RESID 12 (N): -1.304 0.034 2.016 -1.919 -1.678 0.328 RESID 13 (S): -0.981 0.212 -0.540 -0.096 -0.260 -0.202 RESID 14 (Q): 2.385 0.030 1.575 -0.223 0.024 -0.290 RESID 15 (T): -0.106 -0.347 0.689 1.622 0.175 0.631 RESID 16 (A): -1.873 0.114 1.130 0.411 0.546 -0.380 RESID 17 (V): -0.733 0.002 1.287 1.263 -0.070 -0.244 RESID 18 (Q): 0.284 -0.183 1.629 0.791 0.641 0.459 RESID 19 (F): -0.809 0.383 -0.410 -1.563 -2.255 0.228 RESID 20 (Q): 0.745 0.080 0.344 0.037 -0.669 0.151 RESID 21 (Q): -0.907 0.027 0.204 0.064 -0.631 0.005 RESID 22 (Y): -1.886 -0.099 0.488 1.388 0.198 -0.146 RESID 23 (A): -1.012 0.053 0.592 0.600 0.350 -0.066 RESID 24 (A): -1.825 -0.131 0.192 0.069 -0.495 0.159 RESID 25 (Q): -1.174 -0.005 -0.437 -0.694 -0.482 -0.306 RESID 26 (Q): 0.495 -0.089 -0.025 -0.275 -0.505 -0.022 RESID 27 (Y): -2.939 0.190 -0.747 0.564 1.431 -0.351 RESID 28 (P): ----- 0.045 1.421 0.238 -1.122 ----- RESID 29 (G): -2.661 ----- -1.602 0.587 ----- 0.078 RESID 30 (N): -3.826 0.013 -1.022 -0.248 0.867 -0.463 RESID 31 (Y): -1.464 -0.175 0.469 -0.849 -0.424 0.591 RESID 32 (E): 0.849 0.049 0.787 0.017 0.270 -0.047 RESID 33 (Q): -1.012 -0.125 0.604 -0.804 -0.150 -0.785 RESID 34 (Q): -1.973 -0.192 -0.934 0.728 -1.010 -0.354 RESID 35 (Q): -3.371 -0.173 0.150 0.309 0.018 0.077 RESID 36 (I): 0.064 -0.058 0.137 -0.006 0.706 -0.605 RESID 37 (L): -0.286 0.301 0.151 -0.306 -0.346 -0.331 RESID 38 (I): -0.358 -0.087 -0.544 1.393 0.820 0.439 RESID 39 (R): -1.907 0.004 0.311 -0.381 -0.209 -0.642 RESID 40 (Q): 0.643 0.126 1.044 0.173 -0.305 0.249 RESID 41 (L): 1.481 0.035 0.066 0.372 -0.919 0.439 RESID 42 (Q): 0.585 0.293 1.404 -0.273 -0.843 0.123 RESID 43 (E): 0.655 0.172 0.785 0.115 -0.247 0.139 RESID 44 (Q): 0.763 0.129 0.637 -0.062 0.152 0.221 RESID 45 (H): 1.297 -0.002 -0.942 1.303 1.779 1.110 RESID 46 (Y): -1.661 -0.205 -1.366 0.453 -0.792 0.042 RESID 47 (Q): -0.949 -0.048 0.436 -0.016 0.116 -0.719 RESID 48 (Q): -0.402 -0.098 -0.460 -0.118 -0.005 0.178 RESID 49 (Y): -0.528 -0.566 -1.601 0.808 0.756 0.486 RESID 50 (M): -2.775 0.398 1.512 -2.041 -2.120 -0.236 RESID 51 (Q): 1.320 0.145 0.070 0.194 0.431 -0.083 RESID 52 (Q): -0.538 -0.017 0.232 0.023 -0.441 0.084 RESID 53 (L): 0.221 -0.003 1.198 0.107 0.650 0.290 RESID 54 (Y): -0.575 0.403 -0.069 -1.918 -0.434 -0.249 RESID 55 (Q): -0.381 -0.176 0.688 -0.212 -0.355 -0.018 RESID 56 (V): 0.430 0.231 0.506 -0.582 0.179 0.404 RESID 57 (Q): 1.258 -0.177 0.452 0.456 0.095 -0.229 RESID 58 (L): -0.213 0.035 0.969 0.218 0.527 0.434 RESID 59 (A): -0.093 0.156 0.667 -0.327 -0.262 -0.135 RESID 60 (Q): 0.596 0.238 -0.539 -0.965 -0.081 -0.007 RESID 61 (Q): 1.002 0.139 -0.648 -0.866 0.080 0.150 RESID 62 (Q): -0.382 0.079 -0.803 -1.315 -0.053 -0.372 RESID 63 (A): 1.182 -0.114 0.214 -0.313 -0.021 -0.085 RESID 64 (A): 0.557 0.063 0.181 -0.526 -0.573 0.163 RESID 65 (L): 0.853 -0.187 0.419 -0.092 -0.088 0.266 RESID 66 (Q): 5.097 0.256 0.118 -1.092 2.681 -0.239 RESID 67 (K): 2.413 -0.066 0.523 0.448 0.325 0.043 RESID 68 (Q): 4.570 0.387 0.661 -0.819 2.414 -0.032 DATA CS_STAT_INFO N RMS: 1.708 ppm Count: 65 Average Difference: 0.279 +/- 1.699 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 68 Average Difference: -0.030 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 67 Average Difference: -0.217 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 0.806 ppm Count: 67 Average Difference: 0.000 +/- 0.812 ppm DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 66 Average Difference: 0.027 +/- 0.922 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 65 Average Difference: -0.016 +/- 0.355 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 3.964 0.483 RESID 2 (Q): C 176.144 176.144 177.374 -1.230 RESID 2 (Q): CA 56.209 56.209 59.078 -2.869 RESID 2 (Q): CB 29.459 29.459 28.593 0.866 RESID 3 (Q): N 122.052 122.052 118.032 4.020 RESID 3 (Q): HA 4.323 4.323 4.042 0.281 RESID 3 (Q): C 176.988 176.988 178.073 -1.085 RESID 3 (Q): CA 57.403 57.403 58.992 -1.589 RESID 3 (Q): CB 29.239 29.239 28.041 1.198 RESID 3 (Q): H 8.780 8.780 8.604 0.176 RESID 4 (K): N 121.855 121.855 119.453 2.402 RESID 4 (K): HA 4.004 4.004 4.146 -0.142 RESID 4 (K): C 177.638 177.638 178.421 -0.783 RESID 4 (K): CA 60.239 60.239 58.803 1.436 RESID 4 (K): CB 32.699 32.699 32.206 0.493 RESID 4 (K): H 8.528 8.528 7.621 0.907 RESID 5 (Q): N 116.397 116.397 118.811 -2.414 RESID 5 (Q): HA 3.941 3.941 3.910 0.031 RESID 5 (Q): C 178.761 178.761 178.511 0.250 RESID 5 (Q): CA 59.349 59.349 58.936 0.413 RESID 5 (Q): CB 27.950 27.950 28.312 -0.362 RESID 5 (Q): H 8.223 8.223 7.745 0.478 RESID 6 (Q): N 119.262 119.262 118.245 1.017 RESID 6 (Q): HA 4.128 4.128 4.091 0.037 RESID 6 (Q): C 179.018 179.018 178.419 0.599 RESID 6 (Q): CA 59.089 59.089 58.824 0.265 RESID 6 (Q): CB 28.710 28.710 28.143 0.567 RESID 6 (Q): H 7.848 7.848 8.013 -0.165 RESID 7 (I): N 121.296 121.296 121.678 -0.382 RESID 7 (I): HA 3.583 3.583 3.839 -0.256 RESID 7 (I): C 177.833 177.833 178.075 -0.242 RESID 7 (I): CA 65.129 65.129 62.967 2.162 RESID 7 (I): CB 38.206 38.206 37.158 1.048 RESID 7 (I): H 8.095 8.095 7.267 0.828 RESID 8 (M): N 117.603 117.603 119.145 -1.542 RESID 8 (M): HA 3.985 3.985 4.036 -0.051 RESID 8 (M): C 177.355 177.355 178.600 -1.245 RESID 8 (M): CA 59.932 59.932 59.547 0.385 RESID 8 (M): CB 32.721 32.721 31.987 0.734 RESID 8 (M): H 8.672 8.672 8.391 0.281 RESID 9 (A): N 118.774 118.774 121.479 -2.705 RESID 9 (A): HA 4.046 4.046 4.000 0.046 RESID 9 (A): C 180.546 180.546 179.293 1.253 RESID 9 (A): CA 55.385 55.385 55.236 0.149 RESID 9 (A): CB 17.898 17.898 17.922 -0.024 RESID 9 (A): H 7.795 7.795 8.413 -0.618 RESID 10 (A): N 120.854 120.854 121.367 -0.513 RESID 10 (A): HA 4.205 4.205 4.083 0.122 RESID 10 (A): C 181.200 181.200 179.589 1.611 RESID 10 (A): CA 55.012 55.012 54.811 0.201 RESID 10 (A): CB 19.261 19.261 18.254 1.007 RESID 10 (A): H 7.438 7.438 7.497 -0.059 RESID 11 (L): N 120.775 120.775 118.858 1.917 RESID 11 (L): HA 3.748 3.748 3.723 0.025 RESID 11 (L): C 179.041 179.041 179.231 -0.190 RESID 11 (L): CA 58.346 58.346 57.931 0.415 RESID 11 (L): CB 39.977 39.977 41.114 -1.137 RESID 11 (L): H 8.757 8.757 8.628 0.129 RESID 12 (N): N 116.313 116.313 117.755 -1.442 RESID 12 (N): HA 4.564 4.564 4.688 -0.124 RESID 12 (N): C 178.900 178.900 178.391 0.509 RESID 12 (N): CA 54.065 54.065 55.535 -1.470 RESID 12 (N): CB 36.993 36.993 37.834 -0.841 RESID 12 (N): H 8.850 8.850 8.582 0.268 RESID 13 (S): N 114.747 114.747 116.645 -1.898 RESID 13 (S): HA 4.370 4.370 4.266 0.104 RESID 13 (S): C 176.515 176.515 176.326 0.189 RESID 13 (S): CA 61.141 61.141 61.411 -0.270 RESID 13 (S): CB 63.044 63.044 63.333 -0.289 RESID 13 (S): H 7.672 7.672 8.019 -0.347 RESID 14 (Q): N 119.954 119.954 119.014 0.940 RESID 14 (Q): HA 4.218 4.218 4.198 0.020 RESID 14 (Q): C 178.208 178.208 176.744 1.464 RESID 14 (Q): CA 57.749 57.749 58.170 -0.421 RESID 14 (Q): CB 28.700 28.700 28.659 0.041 RESID 14 (Q): H 7.573 7.573 8.046 -0.473 RESID 15 (T): N 107.493 107.493 108.051 -0.558 RESID 15 (T): HA 3.899 3.899 4.327 -0.428 RESID 15 (T): C 174.683 174.683 174.363 0.320 RESID 15 (T): CA 61.551 61.551 60.306 1.245 RESID 15 (T): CB 69.226 69.226 69.596 -0.370 RESID 15 (T): H 7.741 7.741 7.160 0.581 RESID 16 (A): N 124.034 124.034 126.202 -2.168 RESID 16 (A): HA 4.135 4.135 4.040 0.095 RESID 16 (A): C 179.899 179.899 178.484 1.415 RESID 16 (A): CA 56.207 56.207 55.875 0.332 RESID 16 (A): CB 18.724 18.724 18.260 0.464 RESID 16 (A): H 6.873 6.873 7.482 -0.609 RESID 17 (V): N 117.150 117.150 118.689 -1.539 RESID 17 (V): HA 3.714 3.714 3.663 0.051 RESID 17 (V): C 178.537 178.537 177.181 1.356 RESID 17 (V): CA 66.508 66.508 65.247 1.261 RESID 17 (V): CB 31.693 31.693 31.498 0.195 RESID 17 (V): H 8.162 8.162 8.413 -0.251 RESID 18 (Q): N 119.489 119.489 119.330 0.159 RESID 18 (Q): HA 4.057 4.057 4.244 -0.187 RESID 18 (Q): C 180.429 180.429 178.853 1.576 RESID 18 (Q): CA 59.699 59.699 58.978 0.721 RESID 18 (Q): CB 29.186 29.186 28.494 0.692 RESID 18 (Q): H 8.451 8.451 7.910 0.541 RESID 19 (F): N 117.940 117.940 119.098 -1.158 RESID 19 (F): HA 4.830 4.830 4.395 0.435 RESID 19 (F): C 177.858 177.858 178.361 -0.503 RESID 19 (F): CA 57.029 57.029 58.907 -1.878 RESID 19 (F): CB 35.905 35.905 38.087 -2.182 RESID 19 (F): H 8.924 8.924 8.721 0.203 RESID 20 (Q): N 120.297 120.297 119.226 1.071 RESID 20 (Q): HA 4.106 4.106 3.985 0.121 RESID 20 (Q): C 178.986 178.986 178.728 0.258 RESID 20 (Q): CA 59.563 59.563 59.587 -0.023 RESID 20 (Q): CB 27.895 27.895 28.536 -0.641 RESID 20 (Q): H 8.264 8.264 8.337 -0.073 RESID 21 (Q): N 118.595 118.595 119.606 -1.011 RESID 21 (Q): HA 4.082 4.082 4.061 0.021 RESID 21 (Q): C 178.806 178.806 178.588 0.218 RESID 21 (Q): CA 59.170 59.170 59.073 0.097 RESID 21 (Q): CB 28.196 28.196 28.872 -0.676 RESID 21 (Q): H 8.527 8.527 8.448 0.079 RESID 22 (Y): N 119.594 119.594 121.713 -2.119 RESID 22 (Y): HA 4.247 4.247 4.537 -0.290 RESID 22 (Y): C 177.789 177.789 177.418 0.371 RESID 22 (Y): CA 61.712 61.712 60.338 1.374 RESID 22 (Y): CB 38.724 38.724 38.524 0.200 RESID 22 (Y): H 7.843 7.843 8.281 -0.438 RESID 23 (A): N 120.663 120.663 121.207 -0.544 RESID 23 (A): HA 3.857 3.857 3.769 0.088 RESID 23 (A): C 179.319 179.319 178.680 0.639 RESID 23 (A): CA 55.589 55.589 54.915 0.674 RESID 23 (A): CB 18.482 18.482 18.147 0.335 RESID 23 (A): H 8.612 8.612 8.631 -0.019 RESID 24 (A): N 119.002 119.002 120.565 -1.563 RESID 24 (A): HA 3.938 3.938 4.092 -0.154 RESID 24 (A): C 178.987 178.987 179.195 -0.208 RESID 24 (A): CA 54.317 54.317 54.154 0.163 RESID 24 (A): CB 17.891 17.891 18.464 -0.573 RESID 24 (A): H 8.168 8.168 7.984 0.184 RESID 25 (Q): N 115.599 115.599 117.213 -1.614 RESID 25 (Q): HA 4.004 4.004 4.002 0.002 RESID 25 (Q): C 177.818 177.818 178.405 -0.587 RESID 25 (Q): CA 57.454 57.454 58.114 -0.660 RESID 25 (Q): CB 28.455 28.455 28.838 -0.383 RESID 25 (Q): H 7.300 7.300 7.575 -0.276 RESID 26 (Q): N 116.989 116.989 116.410 0.579 RESID 26 (Q): HA 3.704 3.704 3.854 -0.150 RESID 26 (Q): C 175.979 175.979 176.092 -0.113 RESID 26 (Q): CA 56.788 56.788 56.988 -0.200 RESID 26 (Q): CB 29.080 29.080 29.337 -0.257 RESID 26 (Q): H 7.401 7.401 7.432 -0.031 RESID 27 (Y): N 114.712 114.712 117.779 -3.067 RESID 27 (Y): HA 5.078 5.078 4.885 0.193 RESID 27 (Y): C 172.931 172.931 173.676 -0.745 RESID 27 (Y): CA 55.167 55.167 54.622 0.545 RESID 27 (Y): CB 39.660 39.660 38.267 1.393 RESID 27 (Y): H 7.675 7.675 8.054 -0.379 RESID 28 (P): HA 4.362 4.362 4.341 0.021 RESID 28 (P): C 179.333 179.333 177.927 1.406 RESID 28 (P): CA 64.394 64.394 64.158 0.236 RESID 28 (P): CB 31.254 31.254 32.364 -1.110 RESID 29 (G): N 110.091 110.091 112.887 -2.796 RESID 29 (G): C 173.218 173.218 174.798 -1.580 RESID 29 (G): CA 45.912 45.912 45.341 0.571 RESID 29 (G): H 8.826 8.826 8.757 0.069 RESID 30 (N): N 118.603 118.603 122.315 -3.712 RESID 30 (N): HA 4.999 4.999 5.006 -0.007 RESID 30 (N): C 173.977 173.977 174.987 -1.010 RESID 30 (N): CA 51.185 51.185 51.347 -0.162 RESID 30 (N): CB 38.426 38.426 37.612 0.813 RESID 30 (N): H 7.293 7.293 7.738 -0.445 RESID 31 (Y): N 125.240 125.240 126.690 -1.450 RESID 31 (Y): HA 3.898 3.898 4.061 -0.163 RESID 31 (Y): C 177.343 177.343 176.857 0.486 RESID 31 (Y): CA 61.811 61.811 62.748 -0.937 RESID 31 (Y): CB 38.357 38.357 38.780 -0.423 RESID 31 (Y): H 8.509 8.509 7.885 0.624 RESID 32 (E): N 118.993 118.993 118.026 0.967 RESID 32 (E): HA 3.900 3.900 3.829 0.071 RESID 32 (E): C 179.549 179.549 178.726 0.823 RESID 32 (E): CA 60.112 60.112 60.058 0.054 RESID 32 (E): CB 29.168 29.168 28.869 0.299 RESID 32 (E): H 8.714 8.714 8.759 -0.045 RESID 33 (Q): N 117.037 117.037 117.930 -0.893 RESID 33 (Q): HA 3.733 3.733 3.833 -0.100 RESID 33 (Q): C 179.119 179.119 178.545 0.574 RESID 33 (Q): CA 57.702 57.702 58.454 -0.752 RESID 33 (Q): CB 27.626 27.626 27.692 -0.066 RESID 33 (Q): H 7.536 7.536 8.318 -0.782 RESID 34 (Q): N 117.723 117.723 119.641 -1.918 RESID 34 (Q): HA 3.811 3.811 4.008 -0.197 RESID 34 (Q): C 177.634 177.634 178.518 -0.884 RESID 34 (Q): CA 60.165 60.165 59.361 0.804 RESID 34 (Q): CB 27.501 27.501 28.518 -1.017 RESID 34 (Q): H 7.968 7.968 8.341 -0.373 RESID 35 (Q): N 115.293 115.293 118.828 -3.535 RESID 35 (Q): HA 3.791 3.791 3.928 -0.137 RESID 35 (Q): C 178.757 178.757 178.599 0.158 RESID 35 (Q): CA 58.610 58.610 58.473 0.137 RESID 35 (Q): CB 28.205 28.205 28.188 0.017 RESID 35 (Q): H 7.870 7.870 7.923 -0.053 RESID 36 (I): N 120.769 120.769 120.341 0.428 RESID 36 (I): HA 3.564 3.564 3.621 -0.057 RESID 36 (I): C 178.273 178.273 178.198 0.075 RESID 36 (I): CA 65.236 65.236 65.121 0.115 RESID 36 (I): CB 38.373 38.373 37.659 0.714 RESID 36 (I): H 7.503 7.503 8.056 -0.553 RESID 37 (L): N 121.056 121.056 121.237 -0.181 RESID 37 (L): HA 4.309 4.309 4.033 0.276 RESID 37 (L): C 178.348 178.348 178.215 0.133 RESID 37 (L): CA 57.734 57.734 57.829 -0.095 RESID 37 (L): CB 41.516 41.516 41.785 -0.269 RESID 37 (L): H 7.678 7.678 7.713 -0.035 RESID 38 (I): N 119.334 119.334 119.580 -0.246 RESID 38 (I): HA 3.341 3.341 3.402 -0.061 RESID 38 (I): C 177.371 177.371 177.882 -0.511 RESID 38 (I): CA 67.085 67.085 65.638 1.446 RESID 38 (I): CB 38.349 38.349 37.523 0.826 RESID 38 (I): H 8.702 8.702 8.305 0.397 RESID 39 (R): N 117.798 117.798 119.249 -1.451 RESID 39 (R): HA 4.215 4.215 4.183 0.032 RESID 39 (R): C 179.555 179.555 179.025 0.530 RESID 39 (R): CA 59.459 59.459 59.772 -0.313 RESID 39 (R): CB 29.752 29.752 29.856 -0.104 RESID 39 (R): H 7.739 7.739 8.308 -0.569 RESID 40 (Q): N 119.432 119.432 118.111 1.321 RESID 40 (Q): HA 4.137 4.137 4.092 0.045 RESID 40 (Q): C 179.522 179.522 178.358 1.164 RESID 40 (Q): CA 59.260 59.260 58.277 0.983 RESID 40 (Q): CB 28.358 28.358 28.129 0.229 RESID 40 (Q): H 7.811 7.811 7.478 0.333 RESID 41 (L): N 121.592 121.592 120.344 1.248 RESID 41 (L): HA 3.687 3.687 3.687 -0.000 RESID 41 (L): C 178.974 178.974 178.987 -0.013 RESID 41 (L): CA 57.963 57.963 57.543 0.420 RESID 41 (L): CB 39.852 39.852 40.678 -0.826 RESID 41 (L): H 8.648 8.648 7.801 0.847 RESID 42 (Q): N 119.054 119.054 118.431 0.623 RESID 42 (Q): HA 4.544 4.544 4.224 0.320 RESID 42 (Q): C 180.176 180.176 178.795 1.381 RESID 42 (Q): CA 59.234 59.234 59.443 -0.209 RESID 42 (Q): CB 27.920 27.920 28.748 -0.828 RESID 42 (Q): H 8.641 8.641 8.438 0.203 RESID 43 (E): N 121.517 121.517 121.023 0.494 RESID 43 (E): HA 4.236 4.236 4.050 0.186 RESID 43 (E): C 179.721 179.721 178.971 0.750 RESID 43 (E): CA 59.667 59.667 59.583 0.084 RESID 43 (E): CB 29.258 29.258 29.488 -0.230 RESID 43 (E): H 8.111 8.111 7.786 0.325 RESID 44 (Q): N 119.240 119.240 118.715 0.525 RESID 44 (Q): HA 4.116 4.116 4.183 -0.067 RESID 44 (Q): C 179.012 179.012 178.440 0.572 RESID 44 (Q): CA 59.149 59.149 59.010 0.139 RESID 44 (Q): CB 28.854 28.854 28.814 0.039 RESID 44 (Q): H 8.372 8.372 8.042 0.330 RESID 45 (H): N 121.705 121.705 120.512 1.193 RESID 45 (H): HA 4.280 4.280 4.279 0.001 RESID 45 (H): C 176.395 176.395 177.417 -1.022 RESID 45 (H): CA 60.359 60.359 59.064 1.295 RESID 45 (H): CB 32.325 32.325 30.547 1.778 RESID 45 (H): H 9.472 9.472 8.470 1.002 RESID 46 (Y): N 119.039 119.039 120.192 -1.153 RESID 46 (Y): HA 3.849 3.849 4.113 -0.264 RESID 46 (Y): C 176.664 176.664 177.984 -1.320 RESID 46 (Y): CA 62.251 62.251 61.905 0.346 RESID 46 (Y): CB 37.672 37.672 38.448 -0.776 RESID 46 (Y): H 8.253 8.253 8.184 0.069 RESID 47 (Q): N 116.407 116.407 118.328 -1.921 RESID 47 (Q): HA 3.784 3.784 3.796 -0.012 RESID 47 (Q): C 179.048 179.048 178.376 0.672 RESID 47 (Q): CA 58.949 58.949 59.369 -0.420 RESID 47 (Q): CB 28.181 28.181 28.519 -0.338 RESID 47 (Q): H 7.814 7.814 8.550 -0.736 RESID 48 (Q): N 119.803 119.803 119.648 0.155 RESID 48 (Q): HA 3.977 3.977 4.116 -0.139 RESID 48 (Q): C 177.741 177.741 178.136 -0.395 RESID 48 (Q): CA 58.314 58.314 58.205 0.109 RESID 48 (Q): CB 28.328 28.328 28.450 -0.122 RESID 48 (Q): H 8.645 8.645 8.444 0.201 RESID 49 (Y): N 121.342 121.342 121.896 -0.554 RESID 49 (Y): HA 3.640 3.640 4.157 -0.517 RESID 49 (Y): C 176.021 176.021 177.319 -1.298 RESID 49 (Y): CA 62.109 62.109 61.629 0.480 RESID 49 (Y): CB 38.907 38.907 38.142 0.765 RESID 49 (Y): H 9.105 9.105 8.461 0.644 RESID 50 (M): N 115.522 115.522 118.666 -3.144 RESID 50 (M): HA 4.040 4.040 3.703 0.337 RESID 50 (M): C 179.841 179.841 178.070 1.771 RESID 50 (M): CA 56.623 56.623 56.732 -0.109 RESID 50 (M): CB 30.099 30.099 31.638 -1.539 RESID 50 (M): H 8.060 8.060 8.374 -0.314 RESID 51 (Q): N 118.942 118.942 118.625 0.317 RESID 51 (Q): HA 4.065 4.065 3.855 0.210 RESID 51 (Q): C 178.707 178.707 178.344 0.363 RESID 51 (Q): CA 58.941 58.941 59.239 -0.298 RESID 51 (Q): CB 28.489 28.489 28.520 -0.031 RESID 51 (Q): H 7.830 7.830 8.029 -0.199 RESID 52 (Q): N 119.210 119.210 119.248 -0.038 RESID 52 (Q): HA 4.057 4.057 4.070 -0.013 RESID 52 (Q): C 178.738 178.738 178.560 0.178 RESID 52 (Q): CA 58.749 58.749 58.581 0.168 RESID 52 (Q): CB 28.403 28.403 28.927 -0.524 RESID 52 (Q): H 8.187 8.187 7.957 0.230 RESID 53 (L): N 121.233 121.233 121.304 -0.071 RESID 53 (L): HA 3.841 3.841 3.821 0.020 RESID 53 (L): C 179.191 179.191 177.990 1.201 RESID 53 (L): CA 57.745 57.745 57.633 0.112 RESID 53 (L): CB 41.866 41.866 41.261 0.605 RESID 53 (L): H 8.441 8.441 8.220 0.221 RESID 54 (Y): N 118.505 118.505 118.854 -0.349 RESID 54 (Y): HA 4.318 4.318 3.923 0.395 RESID 54 (Y): C 177.535 177.535 177.493 0.042 RESID 54 (Y): CA 60.477 60.477 62.299 -1.822 RESID 54 (Y): CB 37.786 37.786 38.363 -0.577 RESID 54 (Y): H 7.819 7.819 8.371 -0.552 RESID 55 (Q): N 117.299 117.299 117.633 -0.334 RESID 55 (Q): HA 3.899 3.899 4.062 -0.163 RESID 55 (Q): C 179.041 179.041 178.251 0.790 RESID 55 (Q): CA 58.709 58.709 58.876 -0.167 RESID 55 (Q): CB 28.215 28.215 28.622 -0.407 RESID 55 (Q): H 7.735 7.735 7.714 0.021 RESID 56 (V): N 120.879 120.879 120.190 0.689 RESID 56 (V): HA 3.792 3.792 3.640 0.152 RESID 56 (V): C 178.262 178.262 177.774 0.488 RESID 56 (V): CA 65.942 65.942 66.473 -0.531 RESID 56 (V): CB 31.879 31.879 31.543 0.336 RESID 56 (V): H 8.014 8.014 7.489 0.525 RESID 57 (Q): N 120.513 120.513 120.214 0.299 RESID 57 (Q): HA 4.060 4.060 3.975 0.085 RESID 57 (Q): C 178.772 178.772 178.322 0.450 RESID 57 (Q): CA 58.616 58.616 58.373 0.243 RESID 57 (Q): CB 27.985 27.985 27.757 0.228 RESID 57 (Q): H 8.103 8.103 8.425 -0.322 RESID 58 (L): N 121.244 121.244 122.260 -1.016 RESID 58 (L): HA 4.005 4.005 4.155 -0.150 RESID 58 (L): C 179.134 179.134 178.314 0.820 RESID 58 (L): CA 57.506 57.506 56.980 0.526 RESID 58 (L): CB 41.803 41.803 41.430 0.373 RESID 58 (L): H 8.176 8.176 7.787 0.389 RESID 59 (A): N 121.608 121.608 121.534 0.074 RESID 59 (A): HA 4.165 4.165 3.950 0.215 RESID 59 (A): C 180.497 180.497 179.925 0.572 RESID 59 (A): CA 54.582 54.582 55.314 -0.732 RESID 59 (A): CB 18.053 18.053 18.088 -0.035 RESID 59 (A): H 7.833 7.833 8.001 -0.168 RESID 60 (Q): N 118.335 118.335 117.463 0.872 RESID 60 (Q): HA 4.148 4.148 3.997 0.151 RESID 60 (Q): C 178.334 178.334 178.459 -0.125 RESID 60 (Q): CA 57.977 57.977 58.390 -0.413 RESID 60 (Q): CB 28.435 28.435 28.219 0.216 RESID 60 (Q): H 8.081 8.081 7.965 0.116 RESID 61 (Q): N 120.206 120.206 120.534 -0.328 RESID 61 (Q): HA 4.162 4.162 3.929 0.233 RESID 61 (Q): C 178.002 178.002 178.359 -0.357 RESID 61 (Q): CA 57.905 57.905 59.053 -1.148 RESID 61 (Q): CB 28.579 28.579 28.540 0.039 RESID 61 (Q): H 8.111 8.111 8.152 -0.041 RESID 62 (Q): N 118.980 118.980 118.879 0.101 RESID 62 (Q): HA 4.129 4.129 4.025 0.104 RESID 62 (Q): C 177.624 177.624 178.367 -0.743 RESID 62 (Q): CA 57.636 57.636 58.624 -0.988 RESID 62 (Q): CB 28.636 28.636 28.586 0.050 RESID 62 (Q): H 8.203 8.203 8.533 -0.330 RESID 63 (A): N 122.712 122.712 121.846 0.866 RESID 63 (A): HA 4.206 4.206 4.131 0.075 RESID 63 (A): C 178.922 178.922 178.703 0.219 RESID 63 (A): CA 53.896 53.896 54.457 -0.561 RESID 63 (A): CB 18.459 18.459 18.195 0.264 RESID 63 (A): H 8.004 8.004 7.932 0.072 RESID 64 (A): N 120.813 120.813 120.941 -0.128 RESID 64 (A): HA 4.232 4.232 4.153 0.079 RESID 64 (A): C 178.732 178.732 178.973 -0.241 RESID 64 (A): CA 53.516 53.516 54.044 -0.528 RESID 64 (A): CB 18.630 18.630 19.199 -0.569 RESID 64 (A): H 7.837 7.837 7.667 0.170 RESID 65 (L): N 119.196 119.196 118.230 0.966 RESID 65 (L): HA 4.257 4.257 4.231 0.026 RESID 65 (L): C 178.038 178.038 177.773 0.265 RESID 65 (L): CA 55.822 55.822 56.281 -0.459 RESID 65 (L): CB 42.264 42.264 42.025 0.239 RESID 65 (L): H 7.765 7.765 7.819 -0.054 RESID 66 (Q): N 119.365 119.365 113.638 5.727 RESID 66 (Q): HA 4.275 4.275 3.965 0.310 RESID 66 (Q): C 176.120 176.120 176.276 -0.156 RESID 66 (Q): CA 56.067 56.067 57.212 -1.145 RESID 66 (Q): CB 29.132 29.132 26.926 2.206 RESID 66 (Q): H 7.967 7.967 8.208 -0.241 RESID 67 (K): N 121.521 121.521 117.066 4.455 RESID 67 (K): HA 4.309 4.309 4.347 -0.038 RESID 67 (K): C 176.437 176.437 175.382 1.055 RESID 67 (K): CA 56.389 56.389 56.166 0.223 RESID 67 (K): CB 33.041 33.041 33.222 -0.181 RESID 67 (K): H 8.053 8.053 8.098 -0.045 RESID 68 (Q): N 121.970 121.970 118.776 3.194 RESID 68 (Q): HA 4.339 4.339 4.439 -0.100 RESID 68 (Q): C 175.120 175.120 175.842 -0.722 RESID 68 (Q): CA 56.000 56.000 55.383 0.617 RESID 68 (Q): CB 29.498 29.498 28.439 1.059 RESID 68 (Q): H 8.314 8.314 8.143 0.171 N HA C CA CB H RESID 3 (Q): 4.020 0.281 -1.085 -1.589 1.198 0.176 RESID 4 (K): 2.402 -0.142 -0.783 1.436 0.493 0.907 RESID 5 (Q): -2.414 0.031 0.250 0.413 -0.362 0.478 RESID 6 (Q): 1.017 0.037 0.599 0.265 0.567 -0.165 RESID 7 (I): -0.382 -0.256 -0.242 2.162 1.048 0.828 RESID 8 (M): -1.542 -0.051 -1.245 0.385 0.734 0.281 RESID 9 (A): -2.705 0.046 1.253 0.149 -0.024 -0.618 RESID 10 (A): -0.513 0.122 1.611 0.201 1.007 -0.059 RESID 11 (L): 1.917 0.025 -0.190 0.415 -1.137 0.129 RESID 12 (N): -1.442 -0.124 0.509 -1.470 -0.841 0.268 RESID 13 (S): -1.898 0.104 0.189 -0.270 -0.289 -0.347 RESID 14 (Q): 0.940 0.020 1.464 -0.421 0.041 -0.473 RESID 15 (T): -0.558 -0.428 0.320 1.245 -0.370 0.581 RESID 16 (A): -2.168 0.095 1.415 0.332 0.464 -0.609 RESID 17 (V): -1.539 0.051 1.356 1.261 0.195 -0.251 RESID 18 (Q): 0.159 -0.187 1.576 0.721 0.692 0.541 RESID 19 (F): -1.158 0.435 -0.503 -1.878 -2.182 0.203 RESID 20 (Q): 1.071 0.121 0.258 -0.023 -0.641 -0.073 RESID 21 (Q): -1.011 0.021 0.218 0.097 -0.676 0.079 RESID 22 (Y): -2.119 -0.290 0.371 1.374 0.200 -0.438 RESID 23 (A): -0.544 0.088 0.639 0.674 0.335 -0.019 RESID 24 (A): -1.563 -0.154 -0.208 0.163 -0.573 0.184 RESID 25 (Q): -1.614 0.002 -0.587 -0.660 -0.383 -0.276 RESID 26 (Q): 0.579 -0.150 -0.113 -0.200 -0.257 -0.031 RESID 27 (Y): -3.067 0.193 -0.745 0.545 1.393 -0.379 RESID 28 (P): ----- 0.021 1.406 0.236 -1.110 ----- RESID 29 (G): -2.796 ----- -1.580 0.571 ----- 0.069 RESID 30 (N): -3.712 -0.007 -1.010 -0.162 0.813 -0.445 RESID 31 (Y): -1.450 -0.163 0.486 -0.937 -0.423 0.624 RESID 32 (E): 0.967 0.071 0.823 0.054 0.299 -0.045 RESID 33 (Q): -0.893 -0.100 0.574 -0.752 -0.066 -0.782 RESID 34 (Q): -1.918 -0.197 -0.884 0.804 -1.017 -0.373 RESID 35 (Q): -3.535 -0.137 0.158 0.137 0.017 -0.053 RESID 36 (I): 0.428 -0.057 0.075 0.115 0.714 -0.553 RESID 37 (L): -0.181 0.276 0.133 -0.095 -0.269 -0.035 RESID 38 (I): -0.246 -0.061 -0.511 1.446 0.826 0.397 RESID 39 (R): -1.451 0.032 0.530 -0.313 -0.104 -0.569 RESID 40 (Q): 1.321 0.045 1.164 0.983 0.229 0.333 RESID 41 (L): 1.248 -0.000 -0.013 0.420 -0.826 0.847 RESID 42 (Q): 0.623 0.320 1.381 -0.209 -0.828 0.203 RESID 43 (E): 0.494 0.186 0.750 0.084 -0.230 0.325 RESID 44 (Q): 0.525 -0.067 0.572 0.139 0.039 0.330 RESID 45 (H): 1.193 0.001 -1.022 1.295 1.778 1.002 RESID 46 (Y): -1.153 -0.264 -1.320 0.346 -0.776 0.069 RESID 47 (Q): -1.921 -0.012 0.672 -0.420 -0.338 -0.736 RESID 48 (Q): 0.155 -0.139 -0.395 0.109 -0.122 0.201 RESID 49 (Y): -0.554 -0.517 -1.298 0.480 0.765 0.644 RESID 50 (M): -3.144 0.337 1.771 -0.109 -1.539 -0.314 RESID 51 (Q): 0.317 0.210 0.363 -0.298 -0.031 -0.199 RESID 52 (Q): -0.038 -0.013 0.178 0.168 -0.524 0.230 RESID 53 (L): -0.071 0.020 1.201 0.112 0.605 0.221 RESID 54 (Y): -0.349 0.395 0.042 -1.822 -0.577 -0.552 RESID 55 (Q): -0.334 -0.163 0.790 -0.167 -0.407 0.021 RESID 56 (V): 0.689 0.152 0.488 -0.531 0.336 0.525 RESID 57 (Q): 0.299 0.085 0.450 0.243 0.228 -0.322 RESID 58 (L): -1.016 -0.150 0.820 0.526 0.373 0.389 RESID 59 (A): 0.074 0.215 0.572 -0.732 -0.035 -0.168 RESID 60 (Q): 0.872 0.151 -0.125 -0.413 0.216 0.116 RESID 61 (Q): -0.328 0.233 -0.357 -1.148 0.039 -0.041 RESID 62 (Q): 0.101 0.104 -0.743 -0.988 0.050 -0.330 RESID 63 (A): 0.866 0.075 0.219 -0.561 0.264 0.072 RESID 64 (A): -0.128 0.079 -0.241 -0.528 -0.569 0.170 RESID 65 (L): 0.966 0.026 0.265 -0.459 0.239 -0.054 RESID 66 (Q): 5.727 0.310 -0.156 -1.145 2.206 -0.241 RESID 67 (K): 4.455 -0.038 1.055 0.223 -0.181 -0.045 RESID 68 (Q): 3.194 -0.100 -0.722 0.617 1.059 0.171 DATA CS_STAT_INFO N RMS: 1.805 ppm Count: 65 Average Difference: 0.228 +/- 1.805 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 68 Average Difference: -0.032 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 67 Average Difference: -0.174 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.853 ppm Count: 67 Average Difference: 0.003 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 0.754 ppm Count: 66 Average Difference: -0.040 +/- 0.759 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 65 Average Difference: -0.031 +/- 0.410 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 3.987 0.460 RESID 2 (Q): C 176.144 176.144 177.478 -1.334 RESID 2 (Q): CA 56.209 56.209 59.244 -3.035 RESID 2 (Q): CB 29.459 29.459 28.437 1.022 RESID 3 (Q): N 122.052 122.052 117.054 4.998 RESID 3 (Q): HA 4.323 4.323 4.226 0.097 RESID 3 (Q): C 176.988 176.988 178.645 -1.657 RESID 3 (Q): CA 57.403 57.403 58.479 -1.076 RESID 3 (Q): CB 29.239 29.239 28.396 0.843 RESID 3 (Q): H 8.780 8.780 8.554 0.226 RESID 4 (K): N 121.855 121.855 120.212 1.643 RESID 4 (K): HA 4.004 4.004 3.980 0.024 RESID 4 (K): C 177.638 177.638 178.638 -1.000 RESID 4 (K): CA 60.239 60.239 59.392 0.847 RESID 4 (K): CB 32.699 32.699 31.888 0.811 RESID 4 (K): H 8.528 8.528 7.555 0.973 RESID 5 (Q): N 116.397 116.397 117.599 -1.202 RESID 5 (Q): HA 3.941 3.941 3.928 0.013 RESID 5 (Q): C 178.761 178.761 178.333 0.428 RESID 5 (Q): CA 59.349 59.349 58.899 0.450 RESID 5 (Q): CB 27.950 27.950 28.030 -0.080 RESID 5 (Q): H 8.223 8.223 7.943 0.280 RESID 6 (Q): N 119.262 119.262 118.220 1.042 RESID 6 (Q): HA 4.128 4.128 4.131 -0.003 RESID 6 (Q): C 179.018 179.018 178.143 0.875 RESID 6 (Q): CA 59.089 59.089 58.683 0.406 RESID 6 (Q): CB 28.710 28.710 27.914 0.796 RESID 6 (Q): H 7.848 7.848 7.881 -0.033 RESID 7 (I): N 121.296 121.296 122.074 -0.778 RESID 7 (I): HA 3.583 3.583 3.807 -0.224 RESID 7 (I): C 177.833 177.833 178.176 -0.343 RESID 7 (I): CA 65.129 65.129 63.338 1.791 RESID 7 (I): CB 38.206 38.206 36.956 1.250 RESID 7 (I): H 8.095 8.095 7.324 0.771 RESID 8 (M): N 117.603 117.603 119.460 -1.857 RESID 8 (M): HA 3.985 3.985 4.018 -0.033 RESID 8 (M): C 177.355 177.355 178.936 -1.581 RESID 8 (M): CA 59.932 59.932 57.186 2.746 RESID 8 (M): CB 32.721 32.721 30.480 2.241 RESID 8 (M): H 8.672 8.672 8.410 0.262 RESID 9 (A): N 118.774 118.774 121.320 -2.546 RESID 9 (A): HA 4.046 4.046 3.969 0.077 RESID 9 (A): C 180.546 180.546 179.011 1.535 RESID 9 (A): CA 55.385 55.385 55.175 0.210 RESID 9 (A): CB 17.898 17.898 17.981 -0.083 RESID 9 (A): H 7.795 7.795 8.268 -0.473 RESID 10 (A): N 120.854 120.854 121.647 -0.793 RESID 10 (A): HA 4.205 4.205 4.009 0.196 RESID 10 (A): C 181.200 181.200 179.464 1.736 RESID 10 (A): CA 55.012 55.012 54.794 0.218 RESID 10 (A): CB 19.261 19.261 18.421 0.840 RESID 10 (A): H 7.438 7.438 7.568 -0.130 RESID 11 (L): N 120.775 120.775 118.883 1.892 RESID 11 (L): HA 3.748 3.748 3.777 -0.029 RESID 11 (L): C 179.041 179.041 179.262 -0.221 RESID 11 (L): CA 58.346 58.346 57.812 0.534 RESID 11 (L): CB 39.977 39.977 41.427 -1.450 RESID 11 (L): H 8.757 8.757 8.430 0.327 RESID 12 (N): N 116.313 116.313 116.793 -0.480 RESID 12 (N): HA 4.564 4.564 4.471 0.093 RESID 12 (N): C 178.900 178.900 176.901 1.999 RESID 12 (N): CA 54.065 54.065 55.614 -1.549 RESID 12 (N): CB 36.993 36.993 38.826 -1.833 RESID 12 (N): H 8.850 8.850 8.553 0.297 RESID 13 (S): N 114.747 114.747 115.246 -0.499 RESID 13 (S): HA 4.370 4.370 4.172 0.198 RESID 13 (S): C 176.515 176.515 176.652 -0.137 RESID 13 (S): CA 61.141 61.141 61.833 -0.692 RESID 13 (S): CB 63.044 63.044 63.263 -0.219 RESID 13 (S): H 7.672 7.672 7.780 -0.108 RESID 14 (Q): N 119.954 119.954 118.737 1.217 RESID 14 (Q): HA 4.218 4.218 4.180 0.038 RESID 14 (Q): C 178.208 178.208 177.038 1.170 RESID 14 (Q): CA 57.749 57.749 58.326 -0.577 RESID 14 (Q): CB 28.700 28.700 28.715 -0.015 RESID 14 (Q): H 7.573 7.573 7.871 -0.298 RESID 15 (T): N 107.493 107.493 108.232 -0.739 RESID 15 (T): HA 3.899 3.899 4.416 -0.517 RESID 15 (T): C 174.683 174.683 174.384 0.299 RESID 15 (T): CA 61.551 61.551 60.518 1.033 RESID 15 (T): CB 69.226 69.226 69.400 -0.174 RESID 15 (T): H 7.741 7.741 7.383 0.358 RESID 16 (A): N 124.034 124.034 126.342 -2.308 RESID 16 (A): HA 4.135 4.135 4.058 0.077 RESID 16 (A): C 179.899 179.899 178.719 1.180 RESID 16 (A): CA 56.207 56.207 55.676 0.531 RESID 16 (A): CB 18.724 18.724 18.079 0.645 RESID 16 (A): H 6.873 6.873 7.488 -0.615 RESID 17 (V): N 117.150 117.150 118.015 -0.865 RESID 17 (V): HA 3.714 3.714 3.775 -0.061 RESID 17 (V): C 178.537 178.537 177.397 1.140 RESID 17 (V): CA 66.508 66.508 65.287 1.221 RESID 17 (V): CB 31.693 31.693 31.284 0.409 RESID 17 (V): H 8.162 8.162 8.453 -0.291 RESID 18 (Q): N 119.489 119.489 119.146 0.343 RESID 18 (Q): HA 4.057 4.057 4.301 -0.244 RESID 18 (Q): C 180.429 180.429 178.988 1.441 RESID 18 (Q): CA 59.699 59.699 59.126 0.573 RESID 18 (Q): CB 29.186 29.186 28.604 0.583 RESID 18 (Q): H 8.451 8.451 8.072 0.379 RESID 19 (F): N 117.940 117.940 119.037 -1.097 RESID 19 (F): HA 4.830 4.830 4.466 0.364 RESID 19 (F): C 177.858 177.858 178.336 -0.478 RESID 19 (F): CA 57.029 57.029 58.624 -1.595 RESID 19 (F): CB 35.905 35.905 38.129 -2.224 RESID 19 (F): H 8.924 8.924 8.832 0.092 RESID 20 (Q): N 120.297 120.297 119.704 0.593 RESID 20 (Q): HA 4.106 4.106 3.992 0.114 RESID 20 (Q): C 178.986 178.986 178.666 0.320 RESID 20 (Q): CA 59.563 59.563 59.743 -0.180 RESID 20 (Q): CB 27.895 27.895 28.592 -0.697 RESID 20 (Q): H 8.264 8.264 8.348 -0.084 RESID 21 (Q): N 118.595 118.595 119.562 -0.967 RESID 21 (Q): HA 4.082 4.082 4.050 0.032 RESID 21 (Q): C 178.806 178.806 178.549 0.257 RESID 21 (Q): CA 59.170 59.170 59.134 0.036 RESID 21 (Q): CB 28.196 28.196 28.830 -0.634 RESID 21 (Q): H 8.527 8.527 8.567 -0.040 RESID 22 (Y): N 119.594 119.594 121.651 -2.057 RESID 22 (Y): HA 4.247 4.247 4.235 0.012 RESID 22 (Y): C 177.789 177.789 177.360 0.429 RESID 22 (Y): CA 61.712 61.712 60.663 1.048 RESID 22 (Y): CB 38.724 38.724 38.410 0.314 RESID 22 (Y): H 7.843 7.843 8.320 -0.477 RESID 23 (A): N 120.663 120.663 121.045 -0.382 RESID 23 (A): HA 3.857 3.857 3.748 0.109 RESID 23 (A): C 179.319 179.319 178.742 0.577 RESID 23 (A): CA 55.589 55.589 54.917 0.672 RESID 23 (A): CB 18.482 18.482 18.197 0.285 RESID 23 (A): H 8.612 8.612 8.576 0.036 RESID 24 (A): N 119.002 119.002 120.821 -1.819 RESID 24 (A): HA 3.938 3.938 4.077 -0.139 RESID 24 (A): C 178.987 178.987 179.252 -0.265 RESID 24 (A): CA 54.317 54.317 54.230 0.087 RESID 24 (A): CB 17.891 17.891 18.493 -0.602 RESID 24 (A): H 8.168 8.168 8.150 0.018 RESID 25 (Q): N 115.599 115.599 116.954 -1.355 RESID 25 (Q): HA 4.004 4.004 4.002 0.002 RESID 25 (Q): C 177.818 177.818 178.394 -0.576 RESID 25 (Q): CA 57.454 57.454 58.126 -0.672 RESID 25 (Q): CB 28.455 28.455 28.884 -0.429 RESID 25 (Q): H 7.300 7.300 7.813 -0.513 RESID 26 (Q): N 116.989 116.989 116.703 0.286 RESID 26 (Q): HA 3.704 3.704 3.814 -0.110 RESID 26 (Q): C 175.979 175.979 176.102 -0.123 RESID 26 (Q): CA 56.788 56.788 57.233 -0.445 RESID 26 (Q): CB 29.080 29.080 29.468 -0.388 RESID 26 (Q): H 7.401 7.401 7.411 -0.010 RESID 27 (Y): N 114.712 114.712 117.491 -2.779 RESID 27 (Y): HA 5.078 5.078 4.893 0.185 RESID 27 (Y): C 172.931 172.931 173.667 -0.736 RESID 27 (Y): CA 55.167 55.167 54.594 0.573 RESID 27 (Y): CB 39.660 39.660 38.237 1.423 RESID 27 (Y): H 7.675 7.675 8.053 -0.378 RESID 28 (P): HA 4.362 4.362 4.340 0.022 RESID 28 (P): C 179.333 179.333 177.928 1.405 RESID 28 (P): CA 64.394 64.394 64.218 0.176 RESID 28 (P): CB 31.254 31.254 32.329 -1.075 RESID 29 (G): N 110.091 110.091 113.011 -2.920 RESID 29 (G): C 173.218 173.218 174.841 -1.623 RESID 29 (G): CA 45.912 45.912 45.273 0.639 RESID 29 (G): H 8.826 8.826 8.739 0.087 RESID 30 (N): N 118.603 118.603 122.614 -4.011 RESID 30 (N): HA 4.999 4.999 4.995 0.004 RESID 30 (N): C 173.977 173.977 175.093 -1.116 RESID 30 (N): CA 51.185 51.185 51.402 -0.217 RESID 30 (N): CB 38.426 38.426 37.478 0.948 RESID 30 (N): H 7.293 7.293 7.778 -0.485 RESID 31 (Y): N 125.240 125.240 126.557 -1.317 RESID 31 (Y): HA 3.898 3.898 4.058 -0.160 RESID 31 (Y): C 177.343 177.343 176.781 0.562 RESID 31 (Y): CA 61.811 61.811 62.641 -0.830 RESID 31 (Y): CB 38.357 38.357 38.651 -0.294 RESID 31 (Y): H 8.509 8.509 7.890 0.619 RESID 32 (E): N 118.993 118.993 117.840 1.153 RESID 32 (E): HA 3.900 3.900 3.591 0.309 RESID 32 (E): C 179.549 179.549 178.712 0.837 RESID 32 (E): CA 60.112 60.112 59.774 0.338 RESID 32 (E): CB 29.168 29.168 28.846 0.322 RESID 32 (E): H 8.714 8.714 8.709 0.005 RESID 33 (Q): N 117.037 117.037 118.174 -1.137 RESID 33 (Q): HA 3.733 3.733 3.858 -0.125 RESID 33 (Q): C 179.119 179.119 178.509 0.610 RESID 33 (Q): CA 57.702 57.702 58.506 -0.804 RESID 33 (Q): CB 27.626 27.626 27.776 -0.150 RESID 33 (Q): H 7.536 7.536 8.294 -0.758 RESID 34 (Q): N 117.723 117.723 119.592 -1.869 RESID 34 (Q): HA 3.811 3.811 4.001 -0.190 RESID 34 (Q): C 177.634 177.634 178.553 -0.919 RESID 34 (Q): CA 60.165 60.165 59.444 0.721 RESID 34 (Q): CB 27.501 27.501 28.544 -1.043 RESID 34 (Q): H 7.968 7.968 8.416 -0.448 RESID 35 (Q): N 115.293 115.293 118.834 -3.541 RESID 35 (Q): HA 3.791 3.791 3.979 -0.188 RESID 35 (Q): C 178.757 178.757 178.615 0.142 RESID 35 (Q): CA 58.610 58.610 58.502 0.108 RESID 35 (Q): CB 28.205 28.205 28.203 0.002 RESID 35 (Q): H 7.870 7.870 7.841 0.029 RESID 36 (I): N 120.769 120.769 120.425 0.344 RESID 36 (I): HA 3.564 3.564 3.635 -0.071 RESID 36 (I): C 178.273 178.273 178.127 0.146 RESID 36 (I): CA 65.236 65.236 65.142 0.094 RESID 36 (I): CB 38.373 38.373 37.652 0.721 RESID 36 (I): H 7.503 7.503 8.027 -0.524 RESID 37 (L): N 121.056 121.056 121.604 -0.548 RESID 37 (L): HA 4.309 4.309 4.014 0.295 RESID 37 (L): C 178.348 178.348 178.216 0.132 RESID 37 (L): CA 57.734 57.734 58.044 -0.310 RESID 37 (L): CB 41.516 41.516 41.742 -0.226 RESID 37 (L): H 7.678 7.678 8.014 -0.336 RESID 38 (I): N 119.334 119.334 119.447 -0.113 RESID 38 (I): HA 3.341 3.341 3.439 -0.098 RESID 38 (I): C 177.371 177.371 177.972 -0.601 RESID 38 (I): CA 67.085 67.085 65.616 1.469 RESID 38 (I): CB 38.349 38.349 37.538 0.811 RESID 38 (I): H 8.702 8.702 8.284 0.418 RESID 39 (R): N 117.798 117.798 119.884 -2.086 RESID 39 (R): HA 4.215 4.215 4.208 0.007 RESID 39 (R): C 179.555 179.555 179.331 0.224 RESID 39 (R): CA 59.459 59.459 59.893 -0.434 RESID 39 (R): CB 29.752 29.752 29.990 -0.238 RESID 39 (R): H 7.739 7.739 8.371 -0.632 RESID 40 (Q): N 119.432 119.432 118.784 0.648 RESID 40 (Q): HA 4.137 4.137 4.070 0.067 RESID 40 (Q): C 179.522 179.522 178.627 0.895 RESID 40 (Q): CA 59.260 59.260 58.747 0.513 RESID 40 (Q): CB 28.358 28.358 28.576 -0.218 RESID 40 (Q): H 7.811 7.811 7.582 0.229 RESID 41 (L): N 121.592 121.592 120.991 0.601 RESID 41 (L): HA 3.687 3.687 3.774 -0.087 RESID 41 (L): C 178.974 178.974 178.963 0.011 RESID 41 (L): CA 57.963 57.963 57.826 0.137 RESID 41 (L): CB 39.852 39.852 41.057 -1.205 RESID 41 (L): H 8.648 8.648 8.070 0.578 RESID 42 (Q): N 119.054 119.054 118.374 0.680 RESID 42 (Q): HA 4.544 4.544 4.330 0.214 RESID 42 (Q): C 180.176 180.176 178.781 1.395 RESID 42 (Q): CA 59.234 59.234 59.479 -0.245 RESID 42 (Q): CB 27.920 27.920 28.808 -0.888 RESID 42 (Q): H 8.641 8.641 8.533 0.108 RESID 43 (E): N 121.517 121.517 121.366 0.151 RESID 43 (E): HA 4.236 4.236 4.079 0.157 RESID 43 (E): C 179.721 179.721 178.991 0.730 RESID 43 (E): CA 59.667 59.667 59.568 0.099 RESID 43 (E): CB 29.258 29.258 29.559 -0.301 RESID 43 (E): H 8.111 8.111 7.928 0.183 RESID 44 (Q): N 119.240 119.240 118.214 1.026 RESID 44 (Q): HA 4.116 4.116 4.028 0.088 RESID 44 (Q): C 179.012 179.012 178.320 0.692 RESID 44 (Q): CA 59.149 59.149 59.132 0.017 RESID 44 (Q): CB 28.854 28.854 28.765 0.089 RESID 44 (Q): H 8.372 8.372 8.356 0.016 RESID 45 (H): N 121.705 121.705 120.784 0.921 RESID 45 (H): HA 4.280 4.280 4.269 0.011 RESID 45 (H): C 176.395 176.395 177.219 -0.824 RESID 45 (H): CA 60.359 60.359 59.140 1.219 RESID 45 (H): CB 32.325 32.325 30.508 1.817 RESID 45 (H): H 9.472 9.472 8.346 1.126 RESID 46 (Y): N 119.039 119.039 120.534 -1.495 RESID 46 (Y): HA 3.849 3.849 3.996 -0.147 RESID 46 (Y): C 176.664 176.664 178.054 -1.390 RESID 46 (Y): CA 62.251 62.251 61.759 0.492 RESID 46 (Y): CB 37.672 37.672 38.348 -0.676 RESID 46 (Y): H 8.253 8.253 8.304 -0.051 RESID 47 (Q): N 116.407 116.407 117.062 -0.655 RESID 47 (Q): HA 3.784 3.784 3.799 -0.015 RESID 47 (Q): C 179.048 179.048 178.526 0.522 RESID 47 (Q): CA 58.949 58.949 59.223 -0.274 RESID 47 (Q): CB 28.181 28.181 28.093 0.088 RESID 47 (Q): H 7.814 7.814 8.322 -0.508 RESID 48 (Q): N 119.803 119.803 119.845 -0.042 RESID 48 (Q): HA 3.977 3.977 4.089 -0.112 RESID 48 (Q): C 177.741 177.741 178.279 -0.538 RESID 48 (Q): CA 58.314 58.314 58.231 0.083 RESID 48 (Q): CB 28.328 28.328 28.375 -0.047 RESID 48 (Q): H 8.645 8.645 8.382 0.264 RESID 49 (Y): N 121.342 121.342 121.694 -0.352 RESID 49 (Y): HA 3.640 3.640 4.131 -0.491 RESID 49 (Y): C 176.021 176.021 177.514 -1.493 RESID 49 (Y): CA 62.109 62.109 61.707 0.402 RESID 49 (Y): CB 38.907 38.907 38.335 0.572 RESID 49 (Y): H 9.105 9.105 8.615 0.490 RESID 50 (M): N 115.522 115.522 118.194 -2.672 RESID 50 (M): HA 4.040 4.040 3.668 0.372 RESID 50 (M): C 179.841 179.841 178.314 1.527 RESID 50 (M): CA 56.623 56.623 58.583 -1.960 RESID 50 (M): CB 30.099 30.099 32.091 -1.992 RESID 50 (M): H 8.060 8.060 8.352 -0.292 RESID 51 (Q): N 118.942 118.942 118.273 0.669 RESID 51 (Q): HA 4.065 4.065 3.930 0.135 RESID 51 (Q): C 178.707 178.707 178.561 0.146 RESID 51 (Q): CA 58.941 58.941 59.191 -0.250 RESID 51 (Q): CB 28.489 28.489 28.166 0.323 RESID 51 (Q): H 7.830 7.830 7.957 -0.127 RESID 52 (Q): N 119.210 119.210 120.249 -1.039 RESID 52 (Q): HA 4.057 4.057 4.298 -0.241 RESID 52 (Q): C 178.738 178.738 178.499 0.239 RESID 52 (Q): CA 58.749 58.749 58.429 0.320 RESID 52 (Q): CB 28.403 28.403 29.019 -0.616 RESID 52 (Q): H 8.187 8.187 7.990 0.197 RESID 53 (L): N 121.233 121.233 121.360 -0.127 RESID 53 (L): HA 3.841 3.841 3.809 0.032 RESID 53 (L): C 179.191 179.191 177.988 1.203 RESID 53 (L): CA 57.745 57.745 57.648 0.097 RESID 53 (L): CB 41.866 41.866 41.194 0.672 RESID 53 (L): H 8.441 8.441 8.101 0.340 RESID 54 (Y): N 118.505 118.505 119.224 -0.719 RESID 54 (Y): HA 4.318 4.318 3.889 0.429 RESID 54 (Y): C 177.535 177.535 177.340 0.195 RESID 54 (Y): CA 60.477 60.477 62.363 -1.886 RESID 54 (Y): CB 37.786 37.786 38.111 -0.325 RESID 54 (Y): H 7.819 7.819 8.181 -0.362 RESID 55 (Q): N 117.299 117.299 117.392 -0.093 RESID 55 (Q): HA 3.899 3.899 3.868 0.031 RESID 55 (Q): C 179.041 179.041 178.275 0.766 RESID 55 (Q): CA 58.709 58.709 58.925 -0.216 RESID 55 (Q): CB 28.215 28.215 28.429 -0.214 RESID 55 (Q): H 7.735 7.735 7.711 0.024 RESID 56 (V): N 120.879 120.879 120.061 0.818 RESID 56 (V): HA 3.792 3.792 3.566 0.226 RESID 56 (V): C 178.262 178.262 177.891 0.371 RESID 56 (V): CA 65.942 65.942 66.585 -0.643 RESID 56 (V): CB 31.879 31.879 31.507 0.372 RESID 56 (V): H 8.014 8.014 7.657 0.356 RESID 57 (Q): N 120.513 120.513 119.192 1.321 RESID 57 (Q): HA 4.060 4.060 4.075 -0.015 RESID 57 (Q): C 178.772 178.772 178.194 0.578 RESID 57 (Q): CA 58.616 58.616 58.077 0.539 RESID 57 (Q): CB 27.985 27.985 28.128 -0.143 RESID 57 (Q): H 8.103 8.103 8.016 0.087 RESID 58 (L): N 121.244 121.244 122.165 -0.921 RESID 58 (L): HA 4.005 4.005 4.220 -0.215 RESID 58 (L): C 179.134 179.134 178.350 0.784 RESID 58 (L): CA 57.506 57.506 56.913 0.593 RESID 58 (L): CB 41.803 41.803 40.918 0.885 RESID 58 (L): H 8.176 8.176 8.114 0.062 RESID 59 (A): N 121.608 121.608 121.416 0.192 RESID 59 (A): HA 4.165 4.165 4.101 0.064 RESID 59 (A): C 180.497 180.497 179.933 0.564 RESID 59 (A): CA 54.582 54.582 54.805 -0.223 RESID 59 (A): CB 18.053 18.053 18.386 -0.333 RESID 59 (A): H 7.833 7.833 8.104 -0.271 RESID 60 (Q): N 118.335 118.335 117.612 0.723 RESID 60 (Q): HA 4.148 4.148 3.906 0.242 RESID 60 (Q): C 178.334 178.334 178.752 -0.418 RESID 60 (Q): CA 57.977 57.977 58.857 -0.880 RESID 60 (Q): CB 28.435 28.435 28.614 -0.179 RESID 60 (Q): H 8.081 8.081 7.628 0.453 RESID 61 (Q): N 120.206 120.206 119.607 0.599 RESID 61 (Q): HA 4.162 4.162 3.929 0.233 RESID 61 (Q): C 178.002 178.002 178.670 -0.668 RESID 61 (Q): CA 57.905 57.905 58.967 -1.062 RESID 61 (Q): CB 28.579 28.579 28.497 0.082 RESID 61 (Q): H 8.111 8.111 8.087 0.024 RESID 62 (Q): N 118.980 118.980 119.063 -0.083 RESID 62 (Q): HA 4.129 4.129 4.007 0.122 RESID 62 (Q): C 177.624 177.624 178.254 -0.630 RESID 62 (Q): CA 57.636 57.636 58.767 -1.131 RESID 62 (Q): CB 28.636 28.636 28.557 0.079 RESID 62 (Q): H 8.203 8.203 8.454 -0.251 RESID 63 (A): N 122.712 122.712 121.723 0.989 RESID 63 (A): HA 4.206 4.206 4.143 0.063 RESID 63 (A): C 178.922 178.922 178.906 0.016 RESID 63 (A): CA 53.896 53.896 54.389 -0.493 RESID 63 (A): CB 18.459 18.459 18.232 0.227 RESID 63 (A): H 8.004 8.004 7.701 0.303 RESID 64 (A): N 120.813 120.813 120.379 0.434 RESID 64 (A): HA 4.232 4.232 4.141 0.091 RESID 64 (A): C 178.732 178.732 178.667 0.065 RESID 64 (A): CA 53.516 53.516 54.106 -0.590 RESID 64 (A): CB 18.630 18.630 19.155 -0.525 RESID 64 (A): H 7.837 7.837 7.746 0.091 RESID 65 (L): N 119.196 119.196 118.360 0.836 RESID 65 (L): HA 4.257 4.257 4.359 -0.102 RESID 65 (L): C 178.038 178.038 177.853 0.185 RESID 65 (L): CA 55.822 55.822 55.980 -0.158 RESID 65 (L): CB 42.264 42.264 42.350 -0.086 RESID 65 (L): H 7.765 7.765 7.536 0.229 RESID 66 (Q): N 119.365 119.365 114.510 4.855 RESID 66 (Q): HA 4.275 4.275 3.986 0.289 RESID 66 (Q): C 176.120 176.120 176.483 -0.363 RESID 66 (Q): CA 56.067 56.067 57.011 -0.944 RESID 66 (Q): CB 29.132 29.132 26.753 2.379 RESID 66 (Q): H 7.967 7.967 8.346 -0.379 RESID 67 (K): N 121.521 121.521 117.806 3.715 RESID 67 (K): HA 4.309 4.309 4.328 -0.019 RESID 67 (K): C 176.437 176.437 175.837 0.600 RESID 67 (K): CA 56.389 56.389 56.392 -0.003 RESID 67 (K): CB 33.041 33.041 33.259 -0.218 RESID 67 (K): H 8.053 8.053 8.202 -0.149 RESID 68 (Q): N 121.970 121.970 118.967 3.003 RESID 68 (Q): HA 4.339 4.339 4.465 -0.126 RESID 68 (Q): C 175.120 175.120 175.434 -0.314 RESID 68 (Q): CA 56.000 56.000 55.653 0.347 RESID 68 (Q): CB 29.498 29.498 29.372 0.126 RESID 68 (Q): H 8.314 8.314 7.980 0.334 N HA C CA CB H RESID 3 (Q): 4.998 0.097 -1.657 -1.076 0.843 0.226 RESID 4 (K): 1.643 0.024 -1.000 0.847 0.811 0.973 RESID 5 (Q): -1.202 0.013 0.428 0.450 -0.080 0.280 RESID 6 (Q): 1.042 -0.003 0.875 0.406 0.796 -0.033 RESID 7 (I): -0.778 -0.224 -0.343 1.791 1.250 0.771 RESID 8 (M): -1.857 -0.033 -1.581 2.746 2.241 0.262 RESID 9 (A): -2.546 0.077 1.535 0.210 -0.083 -0.473 RESID 10 (A): -0.793 0.196 1.736 0.218 0.840 -0.130 RESID 11 (L): 1.892 -0.029 -0.221 0.534 -1.450 0.327 RESID 12 (N): -0.480 0.093 1.999 -1.549 -1.833 0.297 RESID 13 (S): -0.499 0.198 -0.137 -0.692 -0.219 -0.108 RESID 14 (Q): 1.217 0.038 1.170 -0.577 -0.015 -0.298 RESID 15 (T): -0.739 -0.517 0.299 1.033 -0.174 0.358 RESID 16 (A): -2.308 0.077 1.180 0.531 0.645 -0.615 RESID 17 (V): -0.865 -0.061 1.140 1.221 0.409 -0.291 RESID 18 (Q): 0.343 -0.244 1.441 0.573 0.583 0.379 RESID 19 (F): -1.097 0.364 -0.478 -1.595 -2.224 0.092 RESID 20 (Q): 0.593 0.114 0.320 -0.180 -0.697 -0.084 RESID 21 (Q): -0.967 0.032 0.257 0.036 -0.634 -0.040 RESID 22 (Y): -2.057 0.012 0.429 1.048 0.314 -0.477 RESID 23 (A): -0.382 0.109 0.577 0.672 0.285 0.036 RESID 24 (A): -1.819 -0.139 -0.265 0.087 -0.602 0.018 RESID 25 (Q): -1.355 0.002 -0.576 -0.672 -0.429 -0.513 RESID 26 (Q): 0.286 -0.110 -0.123 -0.445 -0.388 -0.010 RESID 27 (Y): -2.779 0.185 -0.736 0.573 1.423 -0.378 RESID 28 (P): ----- 0.022 1.405 0.176 -1.075 ----- RESID 29 (G): -2.920 ----- -1.623 0.639 ----- 0.087 RESID 30 (N): -4.011 0.004 -1.116 -0.217 0.948 -0.485 RESID 31 (Y): -1.317 -0.160 0.562 -0.830 -0.294 0.619 RESID 32 (E): 1.153 0.309 0.837 0.338 0.322 0.005 RESID 33 (Q): -1.137 -0.125 0.610 -0.804 -0.150 -0.758 RESID 34 (Q): -1.869 -0.190 -0.919 0.721 -1.043 -0.448 RESID 35 (Q): -3.541 -0.188 0.142 0.108 0.002 0.029 RESID 36 (I): 0.344 -0.071 0.146 0.094 0.721 -0.524 RESID 37 (L): -0.548 0.295 0.132 -0.310 -0.226 -0.336 RESID 38 (I): -0.113 -0.098 -0.601 1.469 0.811 0.418 RESID 39 (R): -2.086 0.007 0.224 -0.434 -0.238 -0.632 RESID 40 (Q): 0.648 0.067 0.895 0.513 -0.218 0.229 RESID 41 (L): 0.601 -0.087 0.011 0.137 -1.205 0.578 RESID 42 (Q): 0.680 0.214 1.395 -0.245 -0.888 0.108 RESID 43 (E): 0.151 0.157 0.730 0.099 -0.301 0.183 RESID 44 (Q): 1.026 0.088 0.692 0.017 0.089 0.016 RESID 45 (H): 0.921 0.011 -0.824 1.219 1.817 1.126 RESID 46 (Y): -1.495 -0.147 -1.390 0.492 -0.676 -0.051 RESID 47 (Q): -0.655 -0.015 0.522 -0.274 0.088 -0.508 RESID 48 (Q): -0.042 -0.112 -0.538 0.083 -0.047 0.264 RESID 49 (Y): -0.352 -0.491 -1.493 0.402 0.572 0.490 RESID 50 (M): -2.672 0.372 1.527 -1.960 -1.992 -0.292 RESID 51 (Q): 0.669 0.135 0.146 -0.250 0.323 -0.127 RESID 52 (Q): -1.039 -0.241 0.239 0.320 -0.616 0.197 RESID 53 (L): -0.127 0.032 1.203 0.097 0.672 0.340 RESID 54 (Y): -0.719 0.429 0.195 -1.886 -0.325 -0.362 RESID 55 (Q): -0.093 0.031 0.766 -0.216 -0.214 0.024 RESID 56 (V): 0.818 0.226 0.371 -0.643 0.372 0.356 RESID 57 (Q): 1.321 -0.015 0.578 0.539 -0.143 0.087 RESID 58 (L): -0.921 -0.215 0.784 0.593 0.885 0.062 RESID 59 (A): 0.192 0.064 0.564 -0.223 -0.333 -0.271 RESID 60 (Q): 0.723 0.242 -0.418 -0.880 -0.179 0.453 RESID 61 (Q): 0.599 0.233 -0.668 -1.062 0.082 0.024 RESID 62 (Q): -0.083 0.122 -0.630 -1.131 0.079 -0.251 RESID 63 (A): 0.989 0.063 0.016 -0.493 0.227 0.303 RESID 64 (A): 0.434 0.091 0.065 -0.590 -0.525 0.091 RESID 65 (L): 0.836 -0.102 0.185 -0.158 -0.086 0.229 RESID 66 (Q): 4.855 0.289 -0.363 -0.944 2.379 -0.379 RESID 67 (K): 3.715 -0.019 0.600 -0.003 -0.218 -0.149 RESID 68 (Q): 3.003 -0.126 -0.314 0.347 0.126 0.334 DATA CS_STAT_INFO N RMS: 1.714 ppm Count: 65 Average Difference: 0.193 +/- 1.716 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 68 Average Difference: -0.037 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.880 ppm Count: 67 Average Difference: -0.143 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 0.905 ppm Count: 67 Average Difference: 0.030 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 0.861 ppm Count: 66 Average Difference: -0.033 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 65 Average Difference: -0.025 +/- 0.386 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.176 0.271 RESID 2 (Q): C 176.144 176.144 177.431 -1.287 RESID 2 (Q): CA 56.209 56.209 59.368 -3.159 RESID 2 (Q): CB 29.459 29.459 28.289 1.170 RESID 3 (Q): N 122.052 122.052 117.122 4.930 RESID 3 (Q): HA 4.323 4.323 4.136 0.187 RESID 3 (Q): C 176.988 176.988 178.380 -1.392 RESID 3 (Q): CA 57.403 57.403 58.529 -1.126 RESID 3 (Q): CB 29.239 29.239 27.873 1.366 RESID 3 (Q): H 8.780 8.780 8.623 0.157 RESID 4 (K): N 121.855 121.855 120.690 1.165 RESID 4 (K): HA 4.004 4.004 4.033 -0.029 RESID 4 (K): C 177.638 177.638 178.730 -1.092 RESID 4 (K): CA 60.239 60.239 59.402 0.837 RESID 4 (K): CB 32.699 32.699 31.904 0.796 RESID 4 (K): H 8.528 8.528 7.595 0.933 RESID 5 (Q): N 116.397 116.397 118.788 -2.391 RESID 5 (Q): HA 3.941 3.941 3.842 0.099 RESID 5 (Q): C 178.761 178.761 178.368 0.393 RESID 5 (Q): CA 59.349 59.349 59.268 0.081 RESID 5 (Q): CB 27.950 27.950 28.488 -0.538 RESID 5 (Q): H 8.223 8.223 8.051 0.172 RESID 6 (Q): N 119.262 119.262 119.144 0.118 RESID 6 (Q): HA 4.128 4.128 4.080 0.048 RESID 6 (Q): C 179.018 179.018 178.154 0.864 RESID 6 (Q): CA 59.089 59.089 59.208 -0.119 RESID 6 (Q): CB 28.710 28.710 28.270 0.440 RESID 6 (Q): H 7.848 7.848 7.754 0.094 RESID 7 (I): N 121.296 121.296 121.201 0.095 RESID 7 (I): HA 3.583 3.583 3.866 -0.283 RESID 7 (I): C 177.833 177.833 178.258 -0.425 RESID 7 (I): CA 65.129 65.129 63.375 1.754 RESID 7 (I): CB 38.206 38.206 37.129 1.077 RESID 7 (I): H 8.095 8.095 7.220 0.875 RESID 8 (M): N 117.603 117.603 118.858 -1.255 RESID 8 (M): HA 3.985 3.985 4.016 -0.031 RESID 8 (M): C 177.355 177.355 178.892 -1.537 RESID 8 (M): CA 59.932 59.932 59.603 0.329 RESID 8 (M): CB 32.721 32.721 32.007 0.714 RESID 8 (M): H 8.672 8.672 8.342 0.330 RESID 9 (A): N 118.774 118.774 121.623 -2.849 RESID 9 (A): HA 4.046 4.046 4.052 -0.006 RESID 9 (A): C 180.546 180.546 179.253 1.293 RESID 9 (A): CA 55.385 55.385 55.085 0.300 RESID 9 (A): CB 17.898 17.898 17.967 -0.069 RESID 9 (A): H 7.795 7.795 8.379 -0.584 RESID 10 (A): N 120.854 120.854 121.452 -0.598 RESID 10 (A): HA 4.205 4.205 4.105 0.100 RESID 10 (A): C 181.200 181.200 179.613 1.587 RESID 10 (A): CA 55.012 55.012 54.753 0.259 RESID 10 (A): CB 19.261 19.261 18.298 0.963 RESID 10 (A): H 7.438 7.438 7.567 -0.129 RESID 11 (L): N 120.775 120.775 118.742 2.033 RESID 11 (L): HA 3.748 3.748 3.758 -0.010 RESID 11 (L): C 179.041 179.041 179.164 -0.123 RESID 11 (L): CA 58.346 58.346 57.699 0.647 RESID 11 (L): CB 39.977 39.977 41.268 -1.291 RESID 11 (L): H 8.757 8.757 8.613 0.144 RESID 12 (N): N 116.313 116.313 117.287 -0.974 RESID 12 (N): HA 4.564 4.564 4.448 0.116 RESID 12 (N): C 178.900 178.900 177.568 1.332 RESID 12 (N): CA 54.065 54.065 56.108 -2.043 RESID 12 (N): CB 36.993 36.993 38.150 -1.157 RESID 12 (N): H 8.850 8.850 8.297 0.553 RESID 13 (S): N 114.747 114.747 115.655 -0.908 RESID 13 (S): HA 4.370 4.370 4.143 0.227 RESID 13 (S): C 176.515 176.515 176.992 -0.477 RESID 13 (S): CA 61.141 61.141 61.336 -0.195 RESID 13 (S): CB 63.044 63.044 63.049 -0.005 RESID 13 (S): H 7.672 7.672 7.698 -0.026 RESID 14 (Q): N 119.954 119.954 118.213 1.741 RESID 14 (Q): HA 4.218 4.218 4.205 0.013 RESID 14 (Q): C 178.208 178.208 177.208 1.000 RESID 14 (Q): CA 57.749 57.749 57.871 -0.122 RESID 14 (Q): CB 28.700 28.700 28.860 -0.160 RESID 14 (Q): H 7.573 7.573 7.773 -0.200 RESID 15 (T): N 107.493 107.493 107.928 -0.435 RESID 15 (T): HA 3.899 3.899 4.371 -0.472 RESID 15 (T): C 174.683 174.683 174.452 0.231 RESID 15 (T): CA 61.551 61.551 60.196 1.355 RESID 15 (T): CB 69.226 69.226 69.081 0.145 RESID 15 (T): H 7.741 7.741 7.420 0.321 RESID 16 (A): N 124.034 124.034 126.217 -2.183 RESID 16 (A): HA 4.135 4.135 3.981 0.154 RESID 16 (A): C 179.899 179.899 178.344 1.555 RESID 16 (A): CA 56.207 56.207 55.718 0.489 RESID 16 (A): CB 18.724 18.724 18.101 0.623 RESID 16 (A): H 6.873 6.873 7.252 -0.379 RESID 17 (V): N 117.150 117.150 117.870 -0.720 RESID 17 (V): HA 3.714 3.714 3.769 -0.055 RESID 17 (V): C 178.537 178.537 177.424 1.113 RESID 17 (V): CA 66.508 66.508 65.193 1.315 RESID 17 (V): CB 31.693 31.693 31.284 0.409 RESID 17 (V): H 8.162 8.162 8.421 -0.259 RESID 18 (Q): N 119.489 119.489 119.692 -0.203 RESID 18 (Q): HA 4.057 4.057 4.029 0.028 RESID 18 (Q): C 180.429 180.429 178.955 1.474 RESID 18 (Q): CA 59.699 59.699 59.351 0.348 RESID 18 (Q): CB 29.186 29.186 28.450 0.736 RESID 18 (Q): H 8.451 8.451 8.007 0.444 RESID 19 (F): N 117.940 117.940 118.663 -0.723 RESID 19 (F): HA 4.830 4.830 4.474 0.356 RESID 19 (F): C 177.858 177.858 178.351 -0.493 RESID 19 (F): CA 57.029 57.029 58.483 -1.454 RESID 19 (F): CB 35.905 35.905 38.140 -2.235 RESID 19 (F): H 8.924 8.924 8.658 0.266 RESID 20 (Q): N 120.297 120.297 119.591 0.706 RESID 20 (Q): HA 4.106 4.106 3.998 0.108 RESID 20 (Q): C 178.986 178.986 178.704 0.282 RESID 20 (Q): CA 59.563 59.563 59.615 -0.053 RESID 20 (Q): CB 27.895 27.895 28.622 -0.727 RESID 20 (Q): H 8.264 8.264 8.157 0.107 RESID 21 (Q): N 118.595 118.595 118.947 -0.352 RESID 21 (Q): HA 4.082 4.082 4.119 -0.037 RESID 21 (Q): C 178.806 178.806 178.535 0.271 RESID 21 (Q): CA 59.170 59.170 58.584 0.586 RESID 21 (Q): CB 28.196 28.196 28.512 -0.316 RESID 21 (Q): H 8.527 8.527 8.467 0.060 RESID 22 (Y): N 119.594 119.594 121.904 -2.310 RESID 22 (Y): HA 4.247 4.247 4.450 -0.203 RESID 22 (Y): C 177.789 177.789 177.392 0.397 RESID 22 (Y): CA 61.712 61.712 60.142 1.570 RESID 22 (Y): CB 38.724 38.724 38.293 0.431 RESID 22 (Y): H 7.843 7.843 8.114 -0.271 RESID 23 (A): N 120.663 120.663 120.944 -0.281 RESID 23 (A): HA 3.857 3.857 3.779 0.078 RESID 23 (A): C 179.319 179.319 178.823 0.496 RESID 23 (A): CA 55.589 55.589 54.826 0.763 RESID 23 (A): CB 18.482 18.482 18.212 0.270 RESID 23 (A): H 8.612 8.612 8.558 0.054 RESID 24 (A): N 119.002 119.002 121.365 -2.363 RESID 24 (A): HA 3.938 3.938 4.135 -0.197 RESID 24 (A): C 178.987 178.987 179.031 -0.044 RESID 24 (A): CA 54.317 54.317 54.359 -0.042 RESID 24 (A): CB 17.891 17.891 18.862 -0.971 RESID 24 (A): H 8.168 8.168 8.128 0.040 RESID 25 (Q): N 115.599 115.599 116.383 -0.784 RESID 25 (Q): HA 4.004 4.004 4.062 -0.058 RESID 25 (Q): C 177.818 177.818 177.900 -0.082 RESID 25 (Q): CA 57.454 57.454 57.956 -0.502 RESID 25 (Q): CB 28.455 28.455 28.719 -0.264 RESID 25 (Q): H 7.300 7.300 7.919 -0.619 RESID 26 (Q): N 116.989 116.989 117.228 -0.239 RESID 26 (Q): HA 3.704 3.704 3.951 -0.247 RESID 26 (Q): C 175.979 175.979 175.715 0.264 RESID 26 (Q): CA 56.788 56.788 56.633 0.155 RESID 26 (Q): CB 29.080 29.080 29.841 -0.761 RESID 26 (Q): H 7.401 7.401 7.398 0.003 RESID 27 (Y): N 114.712 114.712 118.261 -3.549 RESID 27 (Y): HA 5.078 5.078 4.886 0.192 RESID 27 (Y): C 172.931 172.931 173.698 -0.767 RESID 27 (Y): CA 55.167 55.167 54.679 0.488 RESID 27 (Y): CB 39.660 39.660 38.452 1.208 RESID 27 (Y): H 7.675 7.675 8.036 -0.361 RESID 28 (P): HA 4.362 4.362 4.388 -0.026 RESID 28 (P): C 179.333 179.333 177.954 1.379 RESID 28 (P): CA 64.394 64.394 64.116 0.278 RESID 28 (P): CB 31.254 31.254 32.319 -1.065 RESID 29 (G): N 110.091 110.091 112.597 -2.506 RESID 29 (G): C 173.218 173.218 174.630 -1.412 RESID 29 (G): CA 45.912 45.912 45.220 0.692 RESID 29 (G): H 8.826 8.826 8.727 0.099 RESID 30 (N): N 118.603 118.603 121.608 -3.005 RESID 30 (N): HA 4.999 4.999 4.892 0.107 RESID 30 (N): C 173.977 173.977 175.364 -1.387 RESID 30 (N): CA 51.185 51.185 51.217 -0.032 RESID 30 (N): CB 38.426 38.426 38.159 0.267 RESID 30 (N): H 7.293 7.293 7.669 -0.376 RESID 31 (Y): N 125.240 125.240 128.342 -3.102 RESID 31 (Y): HA 3.898 3.898 4.110 -0.212 RESID 31 (Y): C 177.343 177.343 176.872 0.471 RESID 31 (Y): CA 61.811 61.811 61.958 -0.146 RESID 31 (Y): CB 38.357 38.357 38.628 -0.271 RESID 31 (Y): H 8.509 8.509 8.281 0.228 RESID 32 (E): N 118.993 118.993 118.608 0.385 RESID 32 (E): HA 3.900 3.900 3.792 0.108 RESID 32 (E): C 179.549 179.549 178.892 0.657 RESID 32 (E): CA 60.112 60.112 59.625 0.487 RESID 32 (E): CB 29.168 29.168 29.256 -0.088 RESID 32 (E): H 8.714 8.714 8.242 0.472 RESID 33 (Q): N 117.037 117.037 118.321 -1.284 RESID 33 (Q): HA 3.733 3.733 3.762 -0.029 RESID 33 (Q): C 179.119 179.119 178.586 0.533 RESID 33 (Q): CA 57.702 57.702 58.109 -0.407 RESID 33 (Q): CB 27.626 27.626 27.967 -0.341 RESID 33 (Q): H 7.536 7.536 8.298 -0.762 RESID 34 (Q): N 117.723 117.723 119.569 -1.846 RESID 34 (Q): HA 3.811 3.811 3.978 -0.167 RESID 34 (Q): C 177.634 177.634 178.469 -0.835 RESID 34 (Q): CA 60.165 60.165 59.331 0.834 RESID 34 (Q): CB 27.501 27.501 28.521 -1.020 RESID 34 (Q): H 7.968 7.968 8.233 -0.265 RESID 35 (Q): N 115.293 115.293 118.913 -3.620 RESID 35 (Q): HA 3.791 3.791 3.922 -0.131 RESID 35 (Q): C 178.757 178.757 178.570 0.187 RESID 35 (Q): CA 58.610 58.610 58.440 0.170 RESID 35 (Q): CB 28.205 28.205 28.174 0.031 RESID 35 (Q): H 7.870 7.870 7.905 -0.035 RESID 36 (I): N 120.769 120.769 120.338 0.431 RESID 36 (I): HA 3.564 3.564 3.612 -0.048 RESID 36 (I): C 178.273 178.273 178.163 0.110 RESID 36 (I): CA 65.236 65.236 65.134 0.102 RESID 36 (I): CB 38.373 38.373 37.601 0.772 RESID 36 (I): H 7.503 7.503 8.070 -0.567 RESID 37 (L): N 121.056 121.056 121.284 -0.228 RESID 37 (L): HA 4.309 4.309 4.022 0.287 RESID 37 (L): C 178.348 178.348 178.176 0.172 RESID 37 (L): CA 57.734 57.734 57.757 -0.023 RESID 37 (L): CB 41.516 41.516 41.680 -0.164 RESID 37 (L): H 7.678 7.678 7.639 0.039 RESID 38 (I): N 119.334 119.334 119.691 -0.357 RESID 38 (I): HA 3.341 3.341 3.383 -0.042 RESID 38 (I): C 177.371 177.371 177.913 -0.542 RESID 38 (I): CA 67.085 67.085 65.608 1.477 RESID 38 (I): CB 38.349 38.349 37.491 0.858 RESID 38 (I): H 8.702 8.702 8.299 0.403 RESID 39 (R): N 117.798 117.798 119.654 -1.856 RESID 39 (R): HA 4.215 4.215 4.227 -0.012 RESID 39 (R): C 179.555 179.555 179.112 0.443 RESID 39 (R): CA 59.459 59.459 60.196 -0.737 RESID 39 (R): CB 29.752 29.752 29.935 -0.183 RESID 39 (R): H 7.739 7.739 8.323 -0.584 RESID 40 (Q): N 119.432 119.432 118.723 0.709 RESID 40 (Q): HA 4.137 4.137 4.038 0.099 RESID 40 (Q): C 179.522 179.522 178.553 0.969 RESID 40 (Q): CA 59.260 59.260 59.072 0.188 RESID 40 (Q): CB 28.358 28.358 28.438 -0.080 RESID 40 (Q): H 7.811 7.811 7.704 0.107 RESID 41 (L): N 121.592 121.592 120.025 1.567 RESID 41 (L): HA 3.687 3.687 3.704 -0.017 RESID 41 (L): C 178.974 178.974 179.011 -0.037 RESID 41 (L): CA 57.963 57.963 57.563 0.400 RESID 41 (L): CB 39.852 39.852 40.712 -0.860 RESID 41 (L): H 8.648 8.648 7.844 0.804 RESID 42 (Q): N 119.054 119.054 118.699 0.355 RESID 42 (Q): HA 4.544 4.544 4.231 0.313 RESID 42 (Q): C 180.176 180.176 178.706 1.470 RESID 42 (Q): CA 59.234 59.234 59.598 -0.364 RESID 42 (Q): CB 27.920 27.920 28.742 -0.822 RESID 42 (Q): H 8.641 8.641 8.581 0.060 RESID 43 (E): N 121.517 121.517 120.903 0.614 RESID 43 (E): HA 4.236 4.236 4.044 0.192 RESID 43 (E): C 179.721 179.721 179.041 0.680 RESID 43 (E): CA 59.667 59.667 59.684 -0.017 RESID 43 (E): CB 29.258 29.258 29.544 -0.287 RESID 43 (E): H 8.111 8.111 8.077 0.034 RESID 44 (Q): N 119.240 119.240 118.076 1.164 RESID 44 (Q): HA 4.116 4.116 4.029 0.087 RESID 44 (Q): C 179.012 179.012 178.384 0.628 RESID 44 (Q): CA 59.149 59.149 59.105 0.044 RESID 44 (Q): CB 28.854 28.854 28.774 0.080 RESID 44 (Q): H 8.372 8.372 8.327 0.045 RESID 45 (H): N 121.705 121.705 120.735 0.970 RESID 45 (H): HA 4.280 4.280 4.292 -0.012 RESID 45 (H): C 176.395 176.395 177.385 -0.990 RESID 45 (H): CA 60.359 60.359 59.081 1.278 RESID 45 (H): CB 32.325 32.325 30.580 1.745 RESID 45 (H): H 9.472 9.472 8.376 1.096 RESID 46 (Y): N 119.039 119.039 120.365 -1.326 RESID 46 (Y): HA 3.849 3.849 4.085 -0.236 RESID 46 (Y): C 176.664 176.664 177.972 -1.308 RESID 46 (Y): CA 62.251 62.251 61.852 0.399 RESID 46 (Y): CB 37.672 37.672 38.353 -0.681 RESID 46 (Y): H 8.253 8.253 8.448 -0.195 RESID 47 (Q): N 116.407 116.407 117.965 -1.558 RESID 47 (Q): HA 3.784 3.784 3.677 0.107 RESID 47 (Q): C 179.048 179.048 178.316 0.732 RESID 47 (Q): CA 58.949 58.949 59.178 -0.229 RESID 47 (Q): CB 28.181 28.181 28.508 -0.327 RESID 47 (Q): H 7.814 7.814 8.420 -0.606 RESID 48 (Q): N 119.803 119.803 119.691 0.112 RESID 48 (Q): HA 3.977 3.977 4.055 -0.078 RESID 48 (Q): C 177.741 177.741 178.197 -0.456 RESID 48 (Q): CA 58.314 58.314 58.491 -0.177 RESID 48 (Q): CB 28.328 28.328 28.367 -0.039 RESID 48 (Q): H 8.645 8.645 8.460 0.185 RESID 49 (Y): N 121.342 121.342 121.456 -0.114 RESID 49 (Y): HA 3.640 3.640 4.224 -0.584 RESID 49 (Y): C 176.021 176.021 177.440 -1.419 RESID 49 (Y): CA 62.109 62.109 61.190 0.919 RESID 49 (Y): CB 38.907 38.907 38.172 0.736 RESID 49 (Y): H 9.105 9.105 8.614 0.491 RESID 50 (M): N 115.522 115.522 118.454 -2.932 RESID 50 (M): HA 4.040 4.040 3.646 0.394 RESID 50 (M): C 179.841 179.841 178.319 1.522 RESID 50 (M): CA 56.623 56.623 58.529 -1.906 RESID 50 (M): CB 30.099 30.099 32.124 -2.025 RESID 50 (M): H 8.060 8.060 8.278 -0.218 RESID 51 (Q): N 118.942 118.942 117.924 1.018 RESID 51 (Q): HA 4.065 4.065 3.886 0.179 RESID 51 (Q): C 178.707 178.707 178.534 0.173 RESID 51 (Q): CA 58.941 58.941 58.949 -0.008 RESID 51 (Q): CB 28.489 28.489 28.085 0.404 RESID 51 (Q): H 7.830 7.830 7.917 -0.087 RESID 52 (Q): N 119.210 119.210 119.996 -0.786 RESID 52 (Q): HA 4.057 4.057 4.242 -0.185 RESID 52 (Q): C 178.738 178.738 178.766 -0.028 RESID 52 (Q): CA 58.749 58.749 58.532 0.217 RESID 52 (Q): CB 28.403 28.403 28.819 -0.416 RESID 52 (Q): H 8.187 8.187 8.183 0.004 RESID 53 (L): N 121.233 121.233 120.985 0.248 RESID 53 (L): HA 3.841 3.841 3.865 -0.024 RESID 53 (L): C 179.191 179.191 177.907 1.284 RESID 53 (L): CA 57.745 57.745 57.577 0.168 RESID 53 (L): CB 41.866 41.866 41.228 0.638 RESID 53 (L): H 8.441 8.441 8.233 0.208 RESID 54 (Y): N 118.505 118.505 119.307 -0.802 RESID 54 (Y): HA 4.318 4.318 3.881 0.437 RESID 54 (Y): C 177.535 177.535 177.620 -0.085 RESID 54 (Y): CA 60.477 60.477 62.159 -1.682 RESID 54 (Y): CB 37.786 37.786 38.243 -0.457 RESID 54 (Y): H 7.819 7.819 7.929 -0.110 RESID 55 (Q): N 117.299 117.299 117.929 -0.630 RESID 55 (Q): HA 3.899 3.899 4.022 -0.123 RESID 55 (Q): C 179.041 179.041 178.430 0.611 RESID 55 (Q): CA 58.709 58.709 59.176 -0.467 RESID 55 (Q): CB 28.215 28.215 28.715 -0.500 RESID 55 (Q): H 7.735 7.735 7.728 0.007 RESID 56 (V): N 120.879 120.879 120.052 0.827 RESID 56 (V): HA 3.792 3.792 3.635 0.157 RESID 56 (V): C 178.262 178.262 177.819 0.443 RESID 56 (V): CA 65.942 65.942 66.537 -0.595 RESID 56 (V): CB 31.879 31.879 31.559 0.320 RESID 56 (V): H 8.014 8.014 7.638 0.376 RESID 57 (Q): N 120.513 120.513 120.134 0.379 RESID 57 (Q): HA 4.060 4.060 3.966 0.094 RESID 57 (Q): C 178.772 178.772 178.318 0.454 RESID 57 (Q): CA 58.616 58.616 58.369 0.247 RESID 57 (Q): CB 27.985 27.985 27.752 0.233 RESID 57 (Q): H 8.103 8.103 8.418 -0.315 RESID 58 (L): N 121.244 121.244 121.430 -0.186 RESID 58 (L): HA 4.005 4.005 3.934 0.071 RESID 58 (L): C 179.134 179.134 178.248 0.886 RESID 58 (L): CA 57.506 57.506 57.263 0.243 RESID 58 (L): CB 41.803 41.803 41.223 0.580 RESID 58 (L): H 8.176 8.176 7.914 0.262 RESID 59 (A): N 121.608 121.608 121.558 0.050 RESID 59 (A): HA 4.165 4.165 4.024 0.141 RESID 59 (A): C 180.497 180.497 179.896 0.601 RESID 59 (A): CA 54.582 54.582 54.949 -0.367 RESID 59 (A): CB 18.053 18.053 18.284 -0.231 RESID 59 (A): H 7.833 7.833 8.025 -0.192 RESID 60 (Q): N 118.335 118.335 117.464 0.871 RESID 60 (Q): HA 4.148 4.148 4.032 0.116 RESID 60 (Q): C 178.334 178.334 178.680 -0.346 RESID 60 (Q): CA 57.977 57.977 58.187 -0.210 RESID 60 (Q): CB 28.435 28.435 28.313 0.122 RESID 60 (Q): H 8.081 8.081 7.834 0.247 RESID 61 (Q): N 120.206 120.206 120.333 -0.127 RESID 61 (Q): HA 4.162 4.162 4.016 0.146 RESID 61 (Q): C 178.002 178.002 178.492 -0.490 RESID 61 (Q): CA 57.905 57.905 58.348 -0.443 RESID 61 (Q): CB 28.579 28.579 28.278 0.301 RESID 61 (Q): H 8.111 8.111 8.142 -0.031 RESID 62 (Q): N 118.980 118.980 119.080 -0.100 RESID 62 (Q): HA 4.129 4.129 4.012 0.117 RESID 62 (Q): C 177.624 177.624 178.217 -0.593 RESID 62 (Q): CA 57.636 57.636 58.633 -0.997 RESID 62 (Q): CB 28.636 28.636 28.720 -0.084 RESID 62 (Q): H 8.203 8.203 8.602 -0.399 RESID 63 (A): N 122.712 122.712 121.778 0.934 RESID 63 (A): HA 4.206 4.206 4.150 0.056 RESID 63 (A): C 178.922 178.922 178.705 0.217 RESID 63 (A): CA 53.896 53.896 54.236 -0.340 RESID 63 (A): CB 18.459 18.459 18.390 0.069 RESID 63 (A): H 8.004 8.004 7.669 0.335 RESID 64 (A): N 120.813 120.813 120.571 0.242 RESID 64 (A): HA 4.232 4.232 4.170 0.062 RESID 64 (A): C 178.732 178.732 178.411 0.321 RESID 64 (A): CA 53.516 53.516 54.137 -0.621 RESID 64 (A): CB 18.630 18.630 19.219 -0.589 RESID 64 (A): H 7.837 7.837 7.714 0.123 RESID 65 (L): N 119.196 119.196 118.444 0.752 RESID 65 (L): HA 4.257 4.257 4.327 -0.070 RESID 65 (L): C 178.038 178.038 177.490 0.548 RESID 65 (L): CA 55.822 55.822 56.121 -0.299 RESID 65 (L): CB 42.264 42.264 41.970 0.294 RESID 65 (L): H 7.765 7.765 7.219 0.546 RESID 66 (Q): N 119.365 119.365 114.633 4.732 RESID 66 (Q): HA 4.275 4.275 3.956 0.319 RESID 66 (Q): C 176.120 176.120 175.491 0.629 RESID 66 (Q): CA 56.067 56.067 56.969 -0.902 RESID 66 (Q): CB 29.132 29.132 26.233 2.899 RESID 66 (Q): H 7.967 7.967 8.367 -0.400 RESID 67 (K): N 121.521 121.521 119.482 2.039 RESID 67 (K): HA 4.309 4.309 4.526 -0.217 RESID 67 (K): C 176.437 176.437 176.098 0.339 RESID 67 (K): CA 56.389 56.389 55.215 1.174 RESID 67 (K): CB 33.041 33.041 31.647 1.394 RESID 67 (K): H 8.053 8.053 8.223 -0.170 RESID 68 (Q): N 121.970 121.970 122.301 -0.331 RESID 68 (Q): HA 4.339 4.339 4.302 0.037 RESID 68 (Q): C 175.120 175.120 175.853 -0.733 RESID 68 (Q): CA 56.000 56.000 56.030 -0.030 RESID 68 (Q): CB 29.498 29.498 27.927 1.571 RESID 68 (Q): H 8.314 8.314 8.506 -0.192 N HA C CA CB H RESID 3 (Q): 4.930 0.187 -1.392 -1.126 1.366 0.157 RESID 4 (K): 1.165 -0.029 -1.092 0.837 0.796 0.933 RESID 5 (Q): -2.391 0.099 0.393 0.081 -0.538 0.172 RESID 6 (Q): 0.118 0.048 0.864 -0.119 0.440 0.094 RESID 7 (I): 0.095 -0.283 -0.425 1.754 1.077 0.875 RESID 8 (M): -1.255 -0.031 -1.537 0.329 0.714 0.330 RESID 9 (A): -2.849 -0.006 1.293 0.300 -0.069 -0.584 RESID 10 (A): -0.598 0.100 1.587 0.259 0.963 -0.129 RESID 11 (L): 2.033 -0.010 -0.123 0.647 -1.291 0.144 RESID 12 (N): -0.974 0.116 1.332 -2.043 -1.157 0.553 RESID 13 (S): -0.908 0.227 -0.477 -0.195 -0.005 -0.026 RESID 14 (Q): 1.741 0.013 1.000 -0.122 -0.160 -0.200 RESID 15 (T): -0.435 -0.472 0.231 1.355 0.145 0.321 RESID 16 (A): -2.183 0.154 1.555 0.489 0.623 -0.379 RESID 17 (V): -0.720 -0.055 1.113 1.315 0.409 -0.259 RESID 18 (Q): -0.203 0.028 1.474 0.348 0.736 0.444 RESID 19 (F): -0.723 0.356 -0.493 -1.454 -2.235 0.266 RESID 20 (Q): 0.706 0.108 0.282 -0.053 -0.727 0.107 RESID 21 (Q): -0.352 -0.037 0.271 0.586 -0.316 0.060 RESID 22 (Y): -2.310 -0.203 0.397 1.570 0.431 -0.271 RESID 23 (A): -0.281 0.078 0.496 0.763 0.270 0.054 RESID 24 (A): -2.363 -0.197 -0.044 -0.042 -0.971 0.040 RESID 25 (Q): -0.784 -0.058 -0.082 -0.502 -0.264 -0.619 RESID 26 (Q): -0.239 -0.247 0.264 0.155 -0.761 0.003 RESID 27 (Y): -3.549 0.192 -0.767 0.488 1.208 -0.361 RESID 28 (P): ----- -0.026 1.379 0.278 -1.065 ----- RESID 29 (G): -2.506 ----- -1.412 0.692 ----- 0.099 RESID 30 (N): -3.005 0.107 -1.387 -0.032 0.267 -0.376 RESID 31 (Y): -3.102 -0.212 0.471 -0.146 -0.271 0.228 RESID 32 (E): 0.385 0.108 0.657 0.487 -0.088 0.472 RESID 33 (Q): -1.284 -0.029 0.533 -0.407 -0.341 -0.762 RESID 34 (Q): -1.846 -0.167 -0.835 0.834 -1.020 -0.265 RESID 35 (Q): -3.620 -0.131 0.187 0.170 0.031 -0.035 RESID 36 (I): 0.431 -0.048 0.110 0.102 0.772 -0.567 RESID 37 (L): -0.228 0.287 0.172 -0.023 -0.164 0.039 RESID 38 (I): -0.357 -0.042 -0.542 1.477 0.858 0.403 RESID 39 (R): -1.856 -0.012 0.443 -0.737 -0.183 -0.584 RESID 40 (Q): 0.709 0.099 0.969 0.188 -0.080 0.107 RESID 41 (L): 1.567 -0.017 -0.037 0.400 -0.860 0.804 RESID 42 (Q): 0.355 0.313 1.470 -0.364 -0.822 0.060 RESID 43 (E): 0.614 0.192 0.680 -0.017 -0.287 0.034 RESID 44 (Q): 1.164 0.087 0.628 0.044 0.080 0.045 RESID 45 (H): 0.970 -0.012 -0.990 1.278 1.745 1.096 RESID 46 (Y): -1.326 -0.236 -1.308 0.399 -0.681 -0.195 RESID 47 (Q): -1.558 0.107 0.732 -0.229 -0.327 -0.606 RESID 48 (Q): 0.112 -0.078 -0.456 -0.177 -0.039 0.185 RESID 49 (Y): -0.114 -0.584 -1.419 0.919 0.736 0.491 RESID 50 (M): -2.932 0.394 1.522 -1.906 -2.025 -0.218 RESID 51 (Q): 1.018 0.179 0.173 -0.008 0.404 -0.087 RESID 52 (Q): -0.786 -0.185 -0.028 0.217 -0.416 0.004 RESID 53 (L): 0.248 -0.024 1.284 0.168 0.638 0.208 RESID 54 (Y): -0.802 0.437 -0.085 -1.682 -0.457 -0.110 RESID 55 (Q): -0.630 -0.123 0.611 -0.467 -0.500 0.007 RESID 56 (V): 0.827 0.157 0.443 -0.595 0.320 0.376 RESID 57 (Q): 0.379 0.094 0.454 0.247 0.233 -0.315 RESID 58 (L): -0.186 0.071 0.886 0.243 0.580 0.262 RESID 59 (A): 0.050 0.141 0.601 -0.367 -0.231 -0.192 RESID 60 (Q): 0.871 0.116 -0.346 -0.210 0.122 0.247 RESID 61 (Q): -0.127 0.146 -0.490 -0.443 0.301 -0.031 RESID 62 (Q): -0.100 0.117 -0.593 -0.997 -0.084 -0.399 RESID 63 (A): 0.934 0.056 0.217 -0.340 0.069 0.335 RESID 64 (A): 0.242 0.062 0.321 -0.621 -0.589 0.123 RESID 65 (L): 0.752 -0.070 0.548 -0.299 0.294 0.546 RESID 66 (Q): 4.732 0.319 0.629 -0.902 2.899 -0.400 RESID 67 (K): 2.039 -0.217 0.339 1.174 1.394 -0.170 RESID 68 (Q): -0.331 0.037 -0.733 -0.030 1.571 -0.192 DATA CS_STAT_INFO N RMS: 1.662 ppm Count: 65 Average Difference: 0.317 +/- 1.644 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 68 Average Difference: -0.036 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 67 Average Difference: -0.159 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 0.853 ppm Count: 67 Average Difference: -0.012 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 0.860 ppm Count: 66 Average Difference: -0.070 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 65 Average Difference: -0.037 +/- 0.383 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.212 0.235 RESID 2 (Q): C 176.144 176.144 177.603 -1.459 RESID 2 (Q): CA 56.209 56.209 58.486 -2.277 RESID 2 (Q): CB 29.459 29.459 28.478 0.981 RESID 3 (Q): N 122.052 122.052 117.604 4.448 RESID 3 (Q): HA 4.323 4.323 4.104 0.219 RESID 3 (Q): C 176.988 176.988 177.721 -0.733 RESID 3 (Q): CA 57.403 57.403 58.331 -0.928 RESID 3 (Q): CB 29.239 29.239 27.981 1.258 RESID 3 (Q): H 8.780 8.780 8.745 0.035 RESID 4 (K): N 121.855 121.855 120.613 1.242 RESID 4 (K): HA 4.004 4.004 4.218 -0.214 RESID 4 (K): C 177.638 177.638 178.507 -0.869 RESID 4 (K): CA 60.239 60.239 58.615 1.624 RESID 4 (K): CB 32.699 32.699 32.310 0.389 RESID 4 (K): H 8.528 8.528 7.481 1.047 RESID 5 (Q): N 116.397 116.397 119.062 -2.665 RESID 5 (Q): HA 3.941 3.941 3.877 0.064 RESID 5 (Q): C 178.761 178.761 178.567 0.194 RESID 5 (Q): CA 59.349 59.349 59.091 0.258 RESID 5 (Q): CB 27.950 27.950 28.630 -0.680 RESID 5 (Q): H 8.223 8.223 7.618 0.605 RESID 6 (Q): N 119.262 119.262 118.872 0.390 RESID 6 (Q): HA 4.128 4.128 4.099 0.029 RESID 6 (Q): C 179.018 179.018 178.252 0.766 RESID 6 (Q): CA 59.089 59.089 58.992 0.097 RESID 6 (Q): CB 28.710 28.710 28.150 0.560 RESID 6 (Q): H 7.848 7.848 7.906 -0.058 RESID 7 (I): N 121.296 121.296 121.561 -0.265 RESID 7 (I): HA 3.583 3.583 3.841 -0.258 RESID 7 (I): C 177.833 177.833 178.203 -0.370 RESID 7 (I): CA 65.129 65.129 63.323 1.806 RESID 7 (I): CB 38.206 38.206 37.114 1.092 RESID 7 (I): H 8.095 8.095 7.248 0.847 RESID 8 (M): N 117.603 117.603 118.639 -1.036 RESID 8 (M): HA 3.985 3.985 4.048 -0.063 RESID 8 (M): C 177.355 177.355 178.915 -1.560 RESID 8 (M): CA 59.932 59.932 59.576 0.356 RESID 8 (M): CB 32.721 32.721 31.965 0.756 RESID 8 (M): H 8.672 8.672 8.188 0.484 RESID 9 (A): N 118.774 118.774 121.751 -2.977 RESID 9 (A): HA 4.046 4.046 4.075 -0.029 RESID 9 (A): C 180.546 180.546 179.266 1.280 RESID 9 (A): CA 55.385 55.385 55.035 0.350 RESID 9 (A): CB 17.898 17.898 17.954 -0.056 RESID 9 (A): H 7.795 7.795 8.194 -0.399 RESID 10 (A): N 120.854 120.854 121.714 -0.860 RESID 10 (A): HA 4.205 4.205 4.096 0.109 RESID 10 (A): C 181.200 181.200 179.549 1.651 RESID 10 (A): CA 55.012 55.012 54.836 0.176 RESID 10 (A): CB 19.261 19.261 18.265 0.996 RESID 10 (A): H 7.438 7.438 7.763 -0.325 RESID 11 (L): N 120.775 120.775 118.736 2.039 RESID 11 (L): HA 3.748 3.748 3.733 0.015 RESID 11 (L): C 179.041 179.041 179.220 -0.179 RESID 11 (L): CA 58.346 58.346 57.921 0.425 RESID 11 (L): CB 39.977 39.977 41.061 -1.084 RESID 11 (L): H 8.757 8.757 8.691 0.066 RESID 12 (N): N 116.313 116.313 118.071 -1.758 RESID 12 (N): HA 4.564 4.564 4.455 0.109 RESID 12 (N): C 178.900 178.900 177.514 1.386 RESID 12 (N): CA 54.065 54.065 56.653 -2.587 RESID 12 (N): CB 36.993 36.993 38.397 -1.404 RESID 12 (N): H 8.850 8.850 8.202 0.648 RESID 13 (S): N 114.747 114.747 115.635 -0.888 RESID 13 (S): HA 4.370 4.370 4.151 0.219 RESID 13 (S): C 176.515 176.515 177.144 -0.629 RESID 13 (S): CA 61.141 61.141 61.342 -0.201 RESID 13 (S): CB 63.044 63.044 63.110 -0.066 RESID 13 (S): H 7.672 7.672 7.839 -0.167 RESID 14 (Q): N 119.954 119.954 118.120 1.834 RESID 14 (Q): HA 4.218 4.218 4.197 0.021 RESID 14 (Q): C 178.208 178.208 177.084 1.124 RESID 14 (Q): CA 57.749 57.749 57.941 -0.193 RESID 14 (Q): CB 28.700 28.700 28.837 -0.137 RESID 14 (Q): H 7.573 7.573 7.885 -0.312 RESID 15 (T): N 107.493 107.493 107.307 0.186 RESID 15 (T): HA 3.899 3.899 4.403 -0.504 RESID 15 (T): C 174.683 174.683 174.441 0.242 RESID 15 (T): CA 61.551 61.551 60.342 1.210 RESID 15 (T): CB 69.226 69.226 69.319 -0.093 RESID 15 (T): H 7.741 7.741 7.375 0.366 RESID 16 (A): N 124.034 124.034 126.141 -2.107 RESID 16 (A): HA 4.135 4.135 4.018 0.117 RESID 16 (A): C 179.899 179.899 178.418 1.481 RESID 16 (A): CA 56.207 56.207 55.598 0.609 RESID 16 (A): CB 18.724 18.724 18.196 0.528 RESID 16 (A): H 6.873 6.873 7.296 -0.423 RESID 17 (V): N 117.150 117.150 117.708 -0.558 RESID 17 (V): HA 3.714 3.714 3.727 -0.013 RESID 17 (V): C 178.537 178.537 177.316 1.221 RESID 17 (V): CA 66.508 66.508 65.127 1.381 RESID 17 (V): CB 31.693 31.693 31.767 -0.074 RESID 17 (V): H 8.162 8.162 8.438 -0.276 RESID 18 (Q): N 119.489 119.489 119.719 -0.230 RESID 18 (Q): HA 4.057 4.057 4.014 0.043 RESID 18 (Q): C 180.429 180.429 178.784 1.645 RESID 18 (Q): CA 59.699 59.699 59.391 0.309 RESID 18 (Q): CB 29.186 29.186 28.402 0.784 RESID 18 (Q): H 8.451 8.451 7.860 0.591 RESID 19 (F): N 117.940 117.940 118.832 -0.892 RESID 19 (F): HA 4.830 4.830 4.465 0.365 RESID 19 (F): C 177.858 177.858 178.328 -0.470 RESID 19 (F): CA 57.029 57.029 58.688 -1.659 RESID 19 (F): CB 35.905 35.905 38.186 -2.281 RESID 19 (F): H 8.924 8.924 8.693 0.231 RESID 20 (Q): N 120.297 120.297 119.529 0.768 RESID 20 (Q): HA 4.106 4.106 3.982 0.124 RESID 20 (Q): C 178.986 178.986 178.642 0.344 RESID 20 (Q): CA 59.563 59.563 59.737 -0.174 RESID 20 (Q): CB 27.895 27.895 28.550 -0.655 RESID 20 (Q): H 8.264 8.264 8.337 -0.073 RESID 21 (Q): N 118.595 118.595 119.384 -0.789 RESID 21 (Q): HA 4.082 4.082 4.047 0.035 RESID 21 (Q): C 178.806 178.806 178.626 0.180 RESID 21 (Q): CA 59.170 59.170 59.091 0.079 RESID 21 (Q): CB 28.196 28.196 28.835 -0.640 RESID 21 (Q): H 8.527 8.527 8.381 0.146 RESID 22 (Y): N 119.594 119.594 121.309 -1.715 RESID 22 (Y): HA 4.247 4.247 4.263 -0.016 RESID 22 (Y): C 177.789 177.789 177.298 0.491 RESID 22 (Y): CA 61.712 61.712 60.085 1.627 RESID 22 (Y): CB 38.724 38.724 38.360 0.364 RESID 22 (Y): H 7.843 7.843 8.043 -0.200 RESID 23 (A): N 120.663 120.663 121.304 -0.641 RESID 23 (A): HA 3.857 3.857 3.731 0.126 RESID 23 (A): C 179.319 179.319 178.778 0.541 RESID 23 (A): CA 55.589 55.589 54.905 0.684 RESID 23 (A): CB 18.482 18.482 18.189 0.293 RESID 23 (A): H 8.612 8.612 8.636 -0.024 RESID 24 (A): N 119.002 119.002 120.938 -1.936 RESID 24 (A): HA 3.938 3.938 4.089 -0.151 RESID 24 (A): C 178.987 178.987 178.772 0.215 RESID 24 (A): CA 54.317 54.317 54.240 0.077 RESID 24 (A): CB 17.891 17.891 18.453 -0.562 RESID 24 (A): H 8.168 8.168 8.135 0.033 RESID 25 (Q): N 115.599 115.599 116.749 -1.150 RESID 25 (Q): HA 4.004 4.004 4.041 -0.037 RESID 25 (Q): C 177.818 177.818 178.310 -0.492 RESID 25 (Q): CA 57.454 57.454 58.151 -0.697 RESID 25 (Q): CB 28.455 28.455 28.978 -0.523 RESID 25 (Q): H 7.300 7.300 7.639 -0.339 RESID 26 (Q): N 116.989 116.989 116.620 0.369 RESID 26 (Q): HA 3.704 3.704 3.831 -0.127 RESID 26 (Q): C 175.979 175.979 175.986 -0.007 RESID 26 (Q): CA 56.788 56.788 57.064 -0.276 RESID 26 (Q): CB 29.080 29.080 29.592 -0.512 RESID 26 (Q): H 7.401 7.401 7.406 -0.005 RESID 27 (Y): N 114.712 114.712 117.681 -2.969 RESID 27 (Y): HA 5.078 5.078 4.881 0.197 RESID 27 (Y): C 172.931 172.931 173.670 -0.739 RESID 27 (Y): CA 55.167 55.167 54.520 0.647 RESID 27 (Y): CB 39.660 39.660 38.252 1.408 RESID 27 (Y): H 7.675 7.675 8.034 -0.359 RESID 28 (P): HA 4.362 4.362 4.365 -0.003 RESID 28 (P): C 179.333 179.333 178.114 1.219 RESID 28 (P): CA 64.394 64.394 63.695 0.699 RESID 28 (P): CB 31.254 31.254 32.304 -1.050 RESID 29 (G): N 110.091 110.091 112.928 -2.837 RESID 29 (G): C 173.218 173.218 174.555 -1.337 RESID 29 (G): CA 45.912 45.912 45.719 0.192 RESID 29 (G): H 8.826 8.826 8.779 0.047 RESID 30 (N): N 118.603 118.603 122.200 -3.597 RESID 30 (N): HA 4.999 4.999 4.842 0.157 RESID 30 (N): C 173.977 173.977 175.672 -1.695 RESID 30 (N): CA 51.185 51.185 51.795 -0.610 RESID 30 (N): CB 38.426 38.426 36.916 1.510 RESID 30 (N): H 7.293 7.293 7.575 -0.282 RESID 31 (Y): N 125.240 125.240 121.984 3.256 RESID 31 (Y): HA 3.898 3.898 4.085 -0.187 RESID 31 (Y): C 177.343 177.343 177.146 0.197 RESID 31 (Y): CA 61.811 61.811 61.526 0.285 RESID 31 (Y): CB 38.357 38.357 37.645 0.712 RESID 31 (Y): H 8.509 8.509 7.819 0.690 RESID 32 (E): N 118.993 118.993 119.438 -0.445 RESID 32 (E): HA 3.900 3.900 3.877 0.023 RESID 32 (E): C 179.549 179.549 178.696 0.853 RESID 32 (E): CA 60.112 60.112 59.360 0.752 RESID 32 (E): CB 29.168 29.168 28.578 0.589 RESID 32 (E): H 8.714 8.714 7.758 0.956 RESID 33 (Q): N 117.037 117.037 118.262 -1.225 RESID 33 (Q): HA 3.733 3.733 3.848 -0.115 RESID 33 (Q): C 179.119 179.119 178.521 0.598 RESID 33 (Q): CA 57.702 57.702 58.497 -0.795 RESID 33 (Q): CB 27.626 27.626 27.729 -0.103 RESID 33 (Q): H 7.536 7.536 8.185 -0.649 RESID 34 (Q): N 117.723 117.723 119.635 -1.912 RESID 34 (Q): HA 3.811 3.811 4.055 -0.244 RESID 34 (Q): C 177.634 177.634 178.670 -1.036 RESID 34 (Q): CA 60.165 60.165 59.541 0.624 RESID 34 (Q): CB 27.501 27.501 28.603 -1.102 RESID 34 (Q): H 7.968 7.968 8.482 -0.514 RESID 35 (Q): N 115.293 115.293 118.849 -3.556 RESID 35 (Q): HA 3.791 3.791 4.137 -0.346 RESID 35 (Q): C 178.757 178.757 178.712 0.045 RESID 35 (Q): CA 58.610 58.610 58.534 0.076 RESID 35 (Q): CB 28.205 28.205 28.533 -0.328 RESID 35 (Q): H 7.870 7.870 7.979 -0.109 RESID 36 (I): N 120.769 120.769 120.783 -0.014 RESID 36 (I): HA 3.564 3.564 3.664 -0.100 RESID 36 (I): C 178.273 178.273 178.160 0.113 RESID 36 (I): CA 65.236 65.236 65.287 -0.051 RESID 36 (I): CB 38.373 38.373 37.718 0.655 RESID 36 (I): H 7.503 7.503 8.207 -0.704 RESID 37 (L): N 121.056 121.056 121.470 -0.414 RESID 37 (L): HA 4.309 4.309 4.009 0.300 RESID 37 (L): C 178.348 178.348 178.203 0.145 RESID 37 (L): CA 57.734 57.734 58.023 -0.289 RESID 37 (L): CB 41.516 41.516 41.795 -0.279 RESID 37 (L): H 7.678 7.678 8.069 -0.391 RESID 38 (I): N 119.334 119.334 119.515 -0.181 RESID 38 (I): HA 3.341 3.341 3.421 -0.080 RESID 38 (I): C 177.371 177.371 177.981 -0.610 RESID 38 (I): CA 67.085 67.085 65.650 1.435 RESID 38 (I): CB 38.349 38.349 37.571 0.778 RESID 38 (I): H 8.702 8.702 8.265 0.437 RESID 39 (R): N 117.798 117.798 120.013 -2.215 RESID 39 (R): HA 4.215 4.215 4.259 -0.044 RESID 39 (R): C 179.555 179.555 179.223 0.332 RESID 39 (R): CA 59.459 59.459 59.627 -0.168 RESID 39 (R): CB 29.752 29.752 29.960 -0.208 RESID 39 (R): H 7.739 7.739 8.345 -0.606 RESID 40 (Q): N 119.432 119.432 118.365 1.067 RESID 40 (Q): HA 4.137 4.137 4.111 0.026 RESID 40 (Q): C 179.522 179.522 178.552 0.970 RESID 40 (Q): CA 59.260 59.260 58.299 0.961 RESID 40 (Q): CB 28.358 28.358 28.445 -0.087 RESID 40 (Q): H 7.811 7.811 7.544 0.267 RESID 41 (L): N 121.592 121.592 120.190 1.402 RESID 41 (L): HA 3.687 3.687 3.699 -0.012 RESID 41 (L): C 178.974 178.974 179.048 -0.074 RESID 41 (L): CA 57.963 57.963 57.546 0.417 RESID 41 (L): CB 39.852 39.852 40.715 -0.862 RESID 41 (L): H 8.648 8.648 8.185 0.463 RESID 42 (Q): N 119.054 119.054 118.758 0.296 RESID 42 (Q): HA 4.544 4.544 4.323 0.221 RESID 42 (Q): C 180.176 180.176 178.757 1.419 RESID 42 (Q): CA 59.234 59.234 59.570 -0.336 RESID 42 (Q): CB 27.920 27.920 28.813 -0.893 RESID 42 (Q): H 8.641 8.641 8.473 0.168 RESID 43 (E): N 121.517 121.517 121.020 0.497 RESID 43 (E): HA 4.236 4.236 4.057 0.179 RESID 43 (E): C 179.721 179.721 179.040 0.681 RESID 43 (E): CA 59.667 59.667 59.683 -0.016 RESID 43 (E): CB 29.258 29.258 29.521 -0.263 RESID 43 (E): H 8.111 8.111 8.135 -0.024 RESID 44 (Q): N 119.240 119.240 118.672 0.568 RESID 44 (Q): HA 4.116 4.116 4.312 -0.196 RESID 44 (Q): C 179.012 179.012 178.504 0.508 RESID 44 (Q): CA 59.149 59.149 58.898 0.251 RESID 44 (Q): CB 28.854 28.854 28.862 -0.008 RESID 44 (Q): H 8.372 8.372 8.185 0.187 RESID 45 (H): N 121.705 121.705 120.669 1.036 RESID 45 (H): HA 4.280 4.280 4.299 -0.019 RESID 45 (H): C 176.395 176.395 177.415 -1.020 RESID 45 (H): CA 60.359 60.359 59.021 1.338 RESID 45 (H): CB 32.325 32.325 30.558 1.767 RESID 45 (H): H 9.472 9.472 8.270 1.202 RESID 46 (Y): N 119.039 119.039 120.267 -1.228 RESID 46 (Y): HA 3.849 3.849 4.087 -0.238 RESID 46 (Y): C 176.664 176.664 177.962 -1.298 RESID 46 (Y): CA 62.251 62.251 62.031 0.220 RESID 46 (Y): CB 37.672 37.672 38.438 -0.766 RESID 46 (Y): H 8.253 8.253 8.456 -0.203 RESID 47 (Q): N 116.407 116.407 118.208 -1.801 RESID 47 (Q): HA 3.784 3.784 3.817 -0.033 RESID 47 (Q): C 179.048 179.048 178.353 0.695 RESID 47 (Q): CA 58.949 58.949 59.379 -0.430 RESID 47 (Q): CB 28.181 28.181 28.506 -0.325 RESID 47 (Q): H 7.814 7.814 8.441 -0.627 RESID 48 (Q): N 119.803 119.803 119.516 0.287 RESID 48 (Q): HA 3.977 3.977 4.119 -0.142 RESID 48 (Q): C 177.741 177.741 178.232 -0.491 RESID 48 (Q): CA 58.314 58.314 58.207 0.107 RESID 48 (Q): CB 28.328 28.328 28.471 -0.143 RESID 48 (Q): H 8.645 8.645 8.318 0.327 RESID 49 (Y): N 121.342 121.342 121.755 -0.413 RESID 49 (Y): HA 3.640 3.640 4.128 -0.488 RESID 49 (Y): C 176.021 176.021 177.482 -1.461 RESID 49 (Y): CA 62.109 62.109 61.464 0.645 RESID 49 (Y): CB 38.907 38.907 38.191 0.716 RESID 49 (Y): H 9.105 9.105 8.465 0.640 RESID 50 (M): N 115.522 115.522 118.645 -3.123 RESID 50 (M): HA 4.040 4.040 3.651 0.389 RESID 50 (M): C 179.841 179.841 178.062 1.779 RESID 50 (M): CA 56.623 56.623 56.639 -0.016 RESID 50 (M): CB 30.099 30.099 31.652 -1.553 RESID 50 (M): H 8.060 8.060 8.275 -0.215 RESID 51 (Q): N 118.942 118.942 118.695 0.247 RESID 51 (Q): HA 4.065 4.065 3.852 0.213 RESID 51 (Q): C 178.707 178.707 178.327 0.380 RESID 51 (Q): CA 58.941 58.941 59.279 -0.337 RESID 51 (Q): CB 28.489 28.489 28.490 -0.001 RESID 51 (Q): H 7.830 7.830 8.098 -0.268 RESID 52 (Q): N 119.210 119.210 119.395 -0.185 RESID 52 (Q): HA 4.057 4.057 4.069 -0.012 RESID 52 (Q): C 178.738 178.738 178.466 0.272 RESID 52 (Q): CA 58.749 58.749 58.653 0.096 RESID 52 (Q): CB 28.403 28.403 28.927 -0.524 RESID 52 (Q): H 8.187 8.187 7.914 0.273 RESID 53 (L): N 121.233 121.233 121.420 -0.187 RESID 53 (L): HA 3.841 3.841 3.823 0.018 RESID 53 (L): C 179.191 179.191 178.121 1.070 RESID 53 (L): CA 57.745 57.745 57.763 -0.018 RESID 53 (L): CB 41.866 41.866 41.215 0.651 RESID 53 (L): H 8.441 8.441 8.211 0.230 RESID 54 (Y): N 118.505 118.505 119.168 -0.663 RESID 54 (Y): HA 4.318 4.318 3.918 0.400 RESID 54 (Y): C 177.535 177.535 177.552 -0.017 RESID 54 (Y): CA 60.477 60.477 62.423 -1.946 RESID 54 (Y): CB 37.786 37.786 38.382 -0.596 RESID 54 (Y): H 7.819 7.819 8.419 -0.600 RESID 55 (Q): N 117.299 117.299 117.688 -0.389 RESID 55 (Q): HA 3.899 3.899 4.075 -0.176 RESID 55 (Q): C 179.041 179.041 178.298 0.743 RESID 55 (Q): CA 58.709 58.709 58.942 -0.233 RESID 55 (Q): CB 28.215 28.215 28.591 -0.376 RESID 55 (Q): H 7.735 7.735 7.688 0.047 RESID 56 (V): N 120.879 120.879 119.788 1.091 RESID 56 (V): HA 3.792 3.792 3.640 0.152 RESID 56 (V): C 178.262 178.262 177.706 0.556 RESID 56 (V): CA 65.942 65.942 66.884 -0.942 RESID 56 (V): CB 31.879 31.879 31.555 0.324 RESID 56 (V): H 8.014 8.014 7.944 0.070 RESID 57 (Q): N 120.513 120.513 119.787 0.726 RESID 57 (Q): HA 4.060 4.060 4.008 0.052 RESID 57 (Q): C 178.772 178.772 178.263 0.509 RESID 57 (Q): CA 58.616 58.616 58.276 0.340 RESID 57 (Q): CB 27.985 27.985 27.800 0.185 RESID 57 (Q): H 8.103 8.103 8.329 -0.226 RESID 58 (L): N 121.244 121.244 121.654 -0.410 RESID 58 (L): HA 4.005 4.005 3.959 0.046 RESID 58 (L): C 179.134 179.134 178.238 0.896 RESID 58 (L): CA 57.506 57.506 57.332 0.174 RESID 58 (L): CB 41.803 41.803 41.276 0.527 RESID 58 (L): H 8.176 8.176 7.671 0.505 RESID 59 (A): N 121.608 121.608 121.298 0.310 RESID 59 (A): HA 4.165 4.165 3.923 0.242 RESID 59 (A): C 180.497 180.497 179.851 0.646 RESID 59 (A): CA 54.582 54.582 55.334 -0.752 RESID 59 (A): CB 18.053 18.053 18.046 0.007 RESID 59 (A): H 7.833 7.833 8.100 -0.267 RESID 60 (Q): N 118.335 118.335 117.417 0.918 RESID 60 (Q): HA 4.148 4.148 3.992 0.156 RESID 60 (Q): C 178.334 178.334 179.004 -0.670 RESID 60 (Q): CA 57.977 57.977 58.604 -0.627 RESID 60 (Q): CB 28.435 28.435 28.137 0.298 RESID 60 (Q): H 8.081 8.081 7.675 0.406 RESID 61 (Q): N 120.206 120.206 119.013 1.193 RESID 61 (Q): HA 4.162 4.162 4.028 0.134 RESID 61 (Q): C 178.002 178.002 178.721 -0.719 RESID 61 (Q): CA 57.905 57.905 58.737 -0.832 RESID 61 (Q): CB 28.579 28.579 28.411 0.168 RESID 61 (Q): H 8.111 8.111 8.018 0.093 RESID 62 (Q): N 118.980 118.980 118.805 0.175 RESID 62 (Q): HA 4.129 4.129 4.074 0.055 RESID 62 (Q): C 177.624 177.624 178.231 -0.607 RESID 62 (Q): CA 57.636 57.636 58.745 -1.109 RESID 62 (Q): CB 28.636 28.636 28.517 0.118 RESID 62 (Q): H 8.203 8.203 8.433 -0.230 RESID 63 (A): N 122.712 122.712 121.678 1.034 RESID 63 (A): HA 4.206 4.206 4.170 0.036 RESID 63 (A): C 178.922 178.922 178.925 -0.003 RESID 63 (A): CA 53.896 53.896 54.322 -0.426 RESID 63 (A): CB 18.459 18.459 18.215 0.244 RESID 63 (A): H 8.004 8.004 8.020 -0.016 RESID 64 (A): N 120.813 120.813 120.522 0.291 RESID 64 (A): HA 4.232 4.232 4.151 0.081 RESID 64 (A): C 178.732 178.732 178.641 0.091 RESID 64 (A): CA 53.516 53.516 54.158 -0.642 RESID 64 (A): CB 18.630 18.630 19.172 -0.542 RESID 64 (A): H 7.837 7.837 7.736 0.101 RESID 65 (L): N 119.196 119.196 117.820 1.376 RESID 65 (L): HA 4.257 4.257 4.389 -0.132 RESID 65 (L): C 178.038 178.038 177.788 0.250 RESID 65 (L): CA 55.822 55.822 56.095 -0.273 RESID 65 (L): CB 42.264 42.264 42.529 -0.265 RESID 65 (L): H 7.765 7.765 7.527 0.238 RESID 66 (Q): N 119.365 119.365 114.086 5.279 RESID 66 (Q): HA 4.275 4.275 3.954 0.321 RESID 66 (Q): C 176.120 176.120 176.702 -0.582 RESID 66 (Q): CA 56.067 56.067 56.705 -0.638 RESID 66 (Q): CB 29.132 29.132 25.866 3.266 RESID 66 (Q): H 7.967 7.967 8.368 -0.401 RESID 67 (K): N 121.521 121.521 120.644 0.877 RESID 67 (K): HA 4.309 4.309 4.188 0.121 RESID 67 (K): C 176.437 176.437 176.050 0.387 RESID 67 (K): CA 56.389 56.389 55.800 0.589 RESID 67 (K): CB 33.041 33.041 31.165 1.876 RESID 67 (K): H 8.053 8.053 8.278 -0.225 RESID 68 (Q): N 121.970 121.970 118.645 3.325 RESID 68 (Q): HA 4.339 4.339 3.938 0.401 RESID 68 (Q): C 175.120 175.120 174.778 0.342 RESID 68 (Q): CA 56.000 56.000 56.568 -0.568 RESID 68 (Q): CB 29.498 29.498 27.682 1.816 RESID 68 (Q): H 8.314 8.314 8.053 0.261 N HA C CA CB H RESID 3 (Q): 4.448 0.219 -0.733 -0.928 1.258 0.035 RESID 4 (K): 1.242 -0.214 -0.869 1.624 0.389 1.047 RESID 5 (Q): -2.665 0.064 0.194 0.258 -0.680 0.605 RESID 6 (Q): 0.390 0.029 0.766 0.097 0.560 -0.058 RESID 7 (I): -0.265 -0.258 -0.370 1.806 1.092 0.847 RESID 8 (M): -1.036 -0.063 -1.560 0.356 0.756 0.484 RESID 9 (A): -2.977 -0.029 1.280 0.350 -0.056 -0.399 RESID 10 (A): -0.860 0.109 1.651 0.176 0.996 -0.325 RESID 11 (L): 2.039 0.015 -0.179 0.425 -1.084 0.066 RESID 12 (N): -1.758 0.109 1.386 -2.587 -1.404 0.648 RESID 13 (S): -0.888 0.219 -0.629 -0.201 -0.066 -0.167 RESID 14 (Q): 1.834 0.021 1.124 -0.193 -0.137 -0.312 RESID 15 (T): 0.186 -0.504 0.242 1.210 -0.093 0.366 RESID 16 (A): -2.107 0.117 1.481 0.609 0.528 -0.423 RESID 17 (V): -0.558 -0.013 1.221 1.381 -0.074 -0.276 RESID 18 (Q): -0.230 0.043 1.645 0.309 0.784 0.591 RESID 19 (F): -0.892 0.365 -0.470 -1.659 -2.281 0.231 RESID 20 (Q): 0.768 0.124 0.344 -0.174 -0.655 -0.073 RESID 21 (Q): -0.789 0.035 0.180 0.079 -0.640 0.146 RESID 22 (Y): -1.715 -0.016 0.491 1.627 0.364 -0.200 RESID 23 (A): -0.641 0.126 0.541 0.684 0.293 -0.024 RESID 24 (A): -1.936 -0.151 0.215 0.077 -0.562 0.033 RESID 25 (Q): -1.150 -0.037 -0.492 -0.697 -0.523 -0.339 RESID 26 (Q): 0.369 -0.127 -0.007 -0.276 -0.512 -0.005 RESID 27 (Y): -2.969 0.197 -0.739 0.647 1.408 -0.359 RESID 28 (P): ----- -0.003 1.219 0.699 -1.050 ----- RESID 29 (G): -2.837 ----- -1.337 0.192 ----- 0.047 RESID 30 (N): -3.597 0.157 -1.695 -0.610 1.510 -0.282 RESID 31 (Y): 3.256 -0.187 0.197 0.285 0.712 0.690 RESID 32 (E): -0.445 0.023 0.853 0.752 0.589 0.956 RESID 33 (Q): -1.225 -0.115 0.598 -0.795 -0.103 -0.649 RESID 34 (Q): -1.912 -0.244 -1.036 0.624 -1.102 -0.514 RESID 35 (Q): -3.556 -0.346 0.045 0.076 -0.328 -0.109 RESID 36 (I): -0.014 -0.100 0.113 -0.051 0.655 -0.704 RESID 37 (L): -0.414 0.300 0.145 -0.289 -0.279 -0.391 RESID 38 (I): -0.181 -0.080 -0.610 1.435 0.778 0.437 RESID 39 (R): -2.215 -0.044 0.332 -0.168 -0.208 -0.606 RESID 40 (Q): 1.067 0.026 0.970 0.961 -0.087 0.267 RESID 41 (L): 1.402 -0.012 -0.074 0.417 -0.862 0.463 RESID 42 (Q): 0.296 0.221 1.419 -0.336 -0.893 0.168 RESID 43 (E): 0.497 0.179 0.681 -0.016 -0.263 -0.024 RESID 44 (Q): 0.568 -0.196 0.508 0.251 -0.008 0.187 RESID 45 (H): 1.036 -0.019 -1.020 1.338 1.767 1.202 RESID 46 (Y): -1.228 -0.238 -1.298 0.220 -0.766 -0.203 RESID 47 (Q): -1.801 -0.033 0.695 -0.430 -0.325 -0.627 RESID 48 (Q): 0.287 -0.142 -0.491 0.107 -0.143 0.327 RESID 49 (Y): -0.413 -0.488 -1.461 0.645 0.716 0.640 RESID 50 (M): -3.123 0.389 1.779 -0.016 -1.553 -0.215 RESID 51 (Q): 0.247 0.213 0.380 -0.337 -0.001 -0.268 RESID 52 (Q): -0.185 -0.012 0.272 0.096 -0.524 0.273 RESID 53 (L): -0.187 0.018 1.070 -0.018 0.651 0.230 RESID 54 (Y): -0.663 0.400 -0.017 -1.946 -0.596 -0.600 RESID 55 (Q): -0.389 -0.176 0.743 -0.233 -0.376 0.047 RESID 56 (V): 1.091 0.152 0.556 -0.942 0.324 0.070 RESID 57 (Q): 0.726 0.052 0.509 0.340 0.185 -0.226 RESID 58 (L): -0.410 0.046 0.896 0.174 0.527 0.505 RESID 59 (A): 0.310 0.242 0.646 -0.752 0.007 -0.267 RESID 60 (Q): 0.918 0.156 -0.670 -0.627 0.298 0.406 RESID 61 (Q): 1.193 0.134 -0.719 -0.832 0.168 0.093 RESID 62 (Q): 0.175 0.055 -0.607 -1.109 0.118 -0.230 RESID 63 (A): 1.034 0.036 -0.003 -0.426 0.244 -0.016 RESID 64 (A): 0.291 0.081 0.091 -0.642 -0.542 0.101 RESID 65 (L): 1.376 -0.132 0.250 -0.273 -0.265 0.238 RESID 66 (Q): 5.279 0.321 -0.582 -0.638 3.266 -0.401 RESID 67 (K): 0.877 0.121 0.387 0.589 1.876 -0.225 RESID 68 (Q): 3.325 0.401 0.342 -0.568 1.816 0.261 DATA CS_STAT_INFO N RMS: 1.741 ppm Count: 65 Average Difference: 0.180 +/- 1.745 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 68 Average Difference: -0.034 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 67 Average Difference: -0.139 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 0.847 ppm Count: 67 Average Difference: 0.002 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 0.906 ppm Count: 66 Average Difference: -0.100 +/- 0.907 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 65 Average Difference: -0.049 +/- 0.431 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.577 -0.130 RESID 2 (Q): C 176.144 176.144 176.031 0.113 RESID 2 (Q): CA 56.209 56.209 55.193 1.016 RESID 2 (Q): CB 29.459 29.459 30.291 -0.832 RESID 3 (Q): N 122.052 122.052 124.848 -2.796 RESID 3 (Q): HA 4.323 4.323 4.244 0.079 RESID 3 (Q): C 176.988 176.988 178.084 -1.096 RESID 3 (Q): CA 57.403 57.403 58.486 -1.083 RESID 3 (Q): CB 29.239 29.239 28.740 0.499 RESID 3 (Q): H 8.780 8.780 8.964 -0.184 RESID 4 (K): N 121.855 121.855 119.486 2.369 RESID 4 (K): HA 4.004 4.004 3.986 0.018 RESID 4 (K): C 177.638 177.638 178.414 -0.776 RESID 4 (K): CA 60.239 60.239 59.405 0.834 RESID 4 (K): CB 32.699 32.699 31.861 0.838 RESID 4 (K): H 8.528 8.528 8.524 0.004 RESID 5 (Q): N 116.397 116.397 117.749 -1.352 RESID 5 (Q): HA 3.941 3.941 3.889 0.052 RESID 5 (Q): C 178.761 178.761 178.206 0.555 RESID 5 (Q): CA 59.349 59.349 59.011 0.338 RESID 5 (Q): CB 27.950 27.950 28.544 -0.594 RESID 5 (Q): H 8.223 8.223 7.862 0.361 RESID 6 (Q): N 119.262 119.262 119.164 0.098 RESID 6 (Q): HA 4.128 4.128 4.115 0.013 RESID 6 (Q): C 179.018 179.018 178.396 0.622 RESID 6 (Q): CA 59.089 59.089 58.583 0.506 RESID 6 (Q): CB 28.710 28.710 28.155 0.555 RESID 6 (Q): H 7.848 7.848 7.708 0.140 RESID 7 (I): N 121.296 121.296 122.034 -0.738 RESID 7 (I): HA 3.583 3.583 3.838 -0.255 RESID 7 (I): C 177.833 177.833 178.227 -0.394 RESID 7 (I): CA 65.129 65.129 63.325 1.804 RESID 7 (I): CB 38.206 38.206 37.112 1.093 RESID 7 (I): H 8.095 8.095 7.543 0.552 RESID 8 (M): N 117.603 117.603 119.039 -1.436 RESID 8 (M): HA 3.985 3.985 4.004 -0.019 RESID 8 (M): C 177.355 177.355 178.800 -1.445 RESID 8 (M): CA 59.932 59.932 59.738 0.194 RESID 8 (M): CB 32.721 32.721 32.028 0.693 RESID 8 (M): H 8.672 8.672 8.397 0.275 RESID 9 (A): N 118.774 118.774 121.488 -2.714 RESID 9 (A): HA 4.046 4.046 4.013 0.033 RESID 9 (A): C 180.546 180.546 179.010 1.536 RESID 9 (A): CA 55.385 55.385 55.164 0.221 RESID 9 (A): CB 17.898 17.898 18.019 -0.121 RESID 9 (A): H 7.795 7.795 8.228 -0.433 RESID 10 (A): N 120.854 120.854 121.742 -0.888 RESID 10 (A): HA 4.205 4.205 4.073 0.132 RESID 10 (A): C 181.200 181.200 179.440 1.760 RESID 10 (A): CA 55.012 55.012 54.666 0.346 RESID 10 (A): CB 19.261 19.261 18.478 0.783 RESID 10 (A): H 7.438 7.438 7.519 -0.081 RESID 11 (L): N 120.775 120.775 118.636 2.139 RESID 11 (L): HA 3.748 3.748 3.720 0.028 RESID 11 (L): C 179.041 179.041 179.274 -0.233 RESID 11 (L): CA 58.346 58.346 58.075 0.271 RESID 11 (L): CB 39.977 39.977 41.247 -1.270 RESID 11 (L): H 8.757 8.757 8.570 0.187 RESID 12 (N): N 116.313 116.313 117.690 -1.377 RESID 12 (N): HA 4.564 4.564 4.569 -0.005 RESID 12 (N): C 178.900 178.900 177.273 1.627 RESID 12 (N): CA 54.065 54.065 55.766 -1.701 RESID 12 (N): CB 36.993 36.993 38.710 -1.717 RESID 12 (N): H 8.850 8.850 8.576 0.274 RESID 13 (S): N 114.747 114.747 115.556 -0.809 RESID 13 (S): HA 4.370 4.370 4.210 0.160 RESID 13 (S): C 176.515 176.515 176.481 0.034 RESID 13 (S): CA 61.141 61.141 61.704 -0.563 RESID 13 (S): CB 63.044 63.044 63.209 -0.165 RESID 13 (S): H 7.672 7.672 7.814 -0.142 RESID 14 (Q): N 119.954 119.954 119.374 0.580 RESID 14 (Q): HA 4.218 4.218 4.192 0.026 RESID 14 (Q): C 178.208 178.208 177.265 0.943 RESID 14 (Q): CA 57.749 57.749 58.143 -0.394 RESID 14 (Q): CB 28.700 28.700 28.745 -0.045 RESID 14 (Q): H 7.573 7.573 7.803 -0.231 RESID 15 (T): N 107.493 107.493 107.023 0.470 RESID 15 (T): HA 3.899 3.899 4.568 -0.669 RESID 15 (T): C 174.683 174.683 174.452 0.231 RESID 15 (T): CA 61.551 61.551 60.089 1.462 RESID 15 (T): CB 69.226 69.226 69.339 -0.113 RESID 15 (T): H 7.741 7.741 7.539 0.202 RESID 16 (A): N 124.034 124.034 126.065 -2.031 RESID 16 (A): HA 4.135 4.135 4.026 0.109 RESID 16 (A): C 179.899 179.899 178.509 1.390 RESID 16 (A): CA 56.207 56.207 55.874 0.333 RESID 16 (A): CB 18.724 18.724 18.290 0.434 RESID 16 (A): H 6.873 6.873 7.242 -0.369 RESID 17 (V): N 117.150 117.150 118.021 -0.871 RESID 17 (V): HA 3.714 3.714 3.692 0.022 RESID 17 (V): C 178.537 178.537 177.366 1.171 RESID 17 (V): CA 66.508 66.508 65.259 1.249 RESID 17 (V): CB 31.693 31.693 31.590 0.103 RESID 17 (V): H 8.162 8.162 8.404 -0.242 RESID 18 (Q): N 119.489 119.489 119.871 -0.382 RESID 18 (Q): HA 4.057 4.057 4.019 0.038 RESID 18 (Q): C 180.429 180.429 178.876 1.553 RESID 18 (Q): CA 59.699 59.699 59.194 0.505 RESID 18 (Q): CB 29.186 29.186 28.436 0.750 RESID 18 (Q): H 8.451 8.451 7.923 0.528 RESID 19 (F): N 117.940 117.940 118.917 -0.977 RESID 19 (F): HA 4.830 4.830 4.434 0.396 RESID 19 (F): C 177.858 177.858 178.345 -0.487 RESID 19 (F): CA 57.029 57.029 58.818 -1.789 RESID 19 (F): CB 35.905 35.905 38.195 -2.290 RESID 19 (F): H 8.924 8.924 8.676 0.248 RESID 20 (Q): N 120.297 120.297 119.371 0.926 RESID 20 (Q): HA 4.106 4.106 4.054 0.052 RESID 20 (Q): C 178.986 178.986 178.672 0.314 RESID 20 (Q): CA 59.563 59.563 59.596 -0.033 RESID 20 (Q): CB 27.895 27.895 28.577 -0.682 RESID 20 (Q): H 8.264 8.264 8.345 -0.081 RESID 21 (Q): N 118.595 118.595 119.250 -0.655 RESID 21 (Q): HA 4.082 4.082 4.065 0.017 RESID 21 (Q): C 178.806 178.806 178.642 0.164 RESID 21 (Q): CA 59.170 59.170 58.985 0.185 RESID 21 (Q): CB 28.196 28.196 28.893 -0.698 RESID 21 (Q): H 8.527 8.527 8.324 0.203 RESID 22 (Y): N 119.594 119.594 121.386 -1.792 RESID 22 (Y): HA 4.247 4.247 4.296 -0.049 RESID 22 (Y): C 177.789 177.789 177.235 0.554 RESID 22 (Y): CA 61.712 61.712 60.600 1.111 RESID 22 (Y): CB 38.724 38.724 38.538 0.186 RESID 22 (Y): H 7.843 7.843 8.033 -0.190 RESID 23 (A): N 120.663 120.663 121.418 -0.755 RESID 23 (A): HA 3.857 3.857 3.789 0.068 RESID 23 (A): C 179.319 179.319 178.714 0.605 RESID 23 (A): CA 55.589 55.589 54.986 0.603 RESID 23 (A): CB 18.482 18.482 18.232 0.250 RESID 23 (A): H 8.612 8.612 8.507 0.105 RESID 24 (A): N 119.002 119.002 120.457 -1.455 RESID 24 (A): HA 3.938 3.938 4.106 -0.168 RESID 24 (A): C 178.987 178.987 179.155 -0.168 RESID 24 (A): CA 54.317 54.317 54.163 0.154 RESID 24 (A): CB 17.891 17.891 18.407 -0.516 RESID 24 (A): H 8.168 8.168 8.156 0.012 RESID 25 (Q): N 115.599 115.599 116.995 -1.396 RESID 25 (Q): HA 4.004 4.004 4.012 -0.008 RESID 25 (Q): C 177.818 177.818 178.251 -0.433 RESID 25 (Q): CA 57.454 57.454 58.125 -0.671 RESID 25 (Q): CB 28.455 28.455 28.885 -0.430 RESID 25 (Q): H 7.300 7.300 7.534 -0.234 RESID 26 (Q): N 116.989 116.989 116.661 0.328 RESID 26 (Q): HA 3.704 3.704 3.838 -0.134 RESID 26 (Q): C 175.979 175.979 176.092 -0.113 RESID 26 (Q): CA 56.788 56.788 56.999 -0.211 RESID 26 (Q): CB 29.080 29.080 29.411 -0.331 RESID 26 (Q): H 7.401 7.401 7.332 0.069 RESID 27 (Y): N 114.712 114.712 117.873 -3.161 RESID 27 (Y): HA 5.078 5.078 4.888 0.190 RESID 27 (Y): C 172.931 172.931 173.703 -0.772 RESID 27 (Y): CA 55.167 55.167 54.585 0.582 RESID 27 (Y): CB 39.660 39.660 38.265 1.395 RESID 27 (Y): H 7.675 7.675 8.083 -0.408 RESID 28 (P): HA 4.362 4.362 4.354 0.008 RESID 28 (P): C 179.333 179.333 177.894 1.439 RESID 28 (P): CA 64.394 64.394 64.238 0.156 RESID 28 (P): CB 31.254 31.254 32.331 -1.077 RESID 29 (G): N 110.091 110.091 113.193 -3.102 RESID 29 (G): C 173.218 173.218 174.820 -1.602 RESID 29 (G): CA 45.912 45.912 45.353 0.559 RESID 29 (G): H 8.826 8.826 8.765 0.061 RESID 30 (N): N 118.603 118.603 123.248 -4.645 RESID 30 (N): HA 4.999 4.999 4.939 0.060 RESID 30 (N): C 173.977 173.977 175.596 -1.619 RESID 30 (N): CA 51.185 51.185 50.953 0.232 RESID 30 (N): CB 38.426 38.426 37.243 1.183 RESID 30 (N): H 7.293 7.293 7.799 -0.506 RESID 31 (Y): N 125.240 125.240 121.539 3.701 RESID 31 (Y): HA 3.898 3.898 4.363 -0.465 RESID 31 (Y): C 177.343 177.343 177.007 0.336 RESID 31 (Y): CA 61.811 61.811 61.010 0.801 RESID 31 (Y): CB 38.357 38.357 37.412 0.945 RESID 31 (Y): H 8.509 8.509 7.766 0.743 RESID 32 (E): N 118.993 118.993 119.373 -0.380 RESID 32 (E): HA 3.900 3.900 3.900 -0.000 RESID 32 (E): C 179.549 179.549 178.729 0.820 RESID 32 (E): CA 60.112 60.112 59.502 0.610 RESID 32 (E): CB 29.168 29.168 28.587 0.581 RESID 32 (E): H 8.714 8.714 7.836 0.878 RESID 33 (Q): N 117.037 117.037 117.908 -0.871 RESID 33 (Q): HA 3.733 3.733 3.832 -0.099 RESID 33 (Q): C 179.119 179.119 178.597 0.522 RESID 33 (Q): CA 57.702 57.702 58.449 -0.747 RESID 33 (Q): CB 27.626 27.626 27.628 -0.003 RESID 33 (Q): H 7.536 7.536 8.208 -0.672 RESID 34 (Q): N 117.723 117.723 119.724 -2.001 RESID 34 (Q): HA 3.811 3.811 4.082 -0.271 RESID 34 (Q): C 177.634 177.634 178.668 -1.034 RESID 34 (Q): CA 60.165 60.165 59.483 0.682 RESID 34 (Q): CB 27.501 27.501 28.617 -1.116 RESID 34 (Q): H 7.968 7.968 8.372 -0.404 RESID 35 (Q): N 115.293 115.293 118.979 -3.686 RESID 35 (Q): HA 3.791 3.791 4.113 -0.322 RESID 35 (Q): C 178.757 178.757 178.718 0.039 RESID 35 (Q): CA 58.610 58.610 58.696 -0.086 RESID 35 (Q): CB 28.205 28.205 28.495 -0.290 RESID 35 (Q): H 7.870 7.870 8.184 -0.314 RESID 36 (I): N 120.769 120.769 120.465 0.304 RESID 36 (I): HA 3.564 3.564 3.678 -0.114 RESID 36 (I): C 178.273 178.273 178.178 0.095 RESID 36 (I): CA 65.236 65.236 65.159 0.077 RESID 36 (I): CB 38.373 38.373 37.714 0.659 RESID 36 (I): H 7.503 7.503 7.971 -0.468 RESID 37 (L): N 121.056 121.056 121.387 -0.331 RESID 37 (L): HA 4.309 4.309 4.063 0.246 RESID 37 (L): C 178.348 178.348 178.247 0.101 RESID 37 (L): CA 57.734 57.734 57.869 -0.135 RESID 37 (L): CB 41.516 41.516 41.757 -0.241 RESID 37 (L): H 7.678 7.678 7.901 -0.223 RESID 38 (I): N 119.334 119.334 119.604 -0.270 RESID 38 (I): HA 3.341 3.341 3.437 -0.096 RESID 38 (I): C 177.371 177.371 177.880 -0.509 RESID 38 (I): CA 67.085 67.085 65.654 1.431 RESID 38 (I): CB 38.349 38.349 37.564 0.785 RESID 38 (I): H 8.702 8.702 8.303 0.399 RESID 39 (R): N 117.798 117.798 119.845 -2.047 RESID 39 (R): HA 4.215 4.215 4.140 0.075 RESID 39 (R): C 179.555 179.555 179.217 0.338 RESID 39 (R): CA 59.459 59.459 59.926 -0.467 RESID 39 (R): CB 29.752 29.752 29.945 -0.192 RESID 39 (R): H 7.739 7.739 8.216 -0.477 RESID 40 (Q): N 119.432 119.432 118.895 0.537 RESID 40 (Q): HA 4.137 4.137 4.016 0.121 RESID 40 (Q): C 179.522 179.522 178.478 1.044 RESID 40 (Q): CA 59.260 59.260 59.012 0.248 RESID 40 (Q): CB 28.358 28.358 28.549 -0.191 RESID 40 (Q): H 7.811 7.811 7.567 0.244 RESID 41 (L): N 121.592 121.592 120.353 1.239 RESID 41 (L): HA 3.687 3.687 3.804 -0.117 RESID 41 (L): C 178.974 178.974 178.972 0.002 RESID 41 (L): CA 57.963 57.963 57.336 0.627 RESID 41 (L): CB 39.852 39.852 40.519 -0.667 RESID 41 (L): H 8.648 8.648 7.909 0.739 RESID 42 (Q): N 119.054 119.054 118.513 0.541 RESID 42 (Q): HA 4.544 4.544 4.258 0.286 RESID 42 (Q): C 180.176 180.176 178.812 1.364 RESID 42 (Q): CA 59.234 59.234 59.285 -0.051 RESID 42 (Q): CB 27.920 27.920 28.836 -0.916 RESID 42 (Q): H 8.641 8.641 8.532 0.109 RESID 43 (E): N 121.517 121.517 121.574 -0.057 RESID 43 (E): HA 4.236 4.236 4.020 0.216 RESID 43 (E): C 179.721 179.721 178.950 0.771 RESID 43 (E): CA 59.667 59.667 59.761 -0.094 RESID 43 (E): CB 29.258 29.258 29.506 -0.248 RESID 43 (E): H 8.111 8.111 8.257 -0.146 RESID 44 (Q): N 119.240 119.240 117.957 1.283 RESID 44 (Q): HA 4.116 4.116 4.051 0.065 RESID 44 (Q): C 179.012 179.012 178.383 0.629 RESID 44 (Q): CA 59.149 59.149 59.026 0.123 RESID 44 (Q): CB 28.854 28.854 28.816 0.038 RESID 44 (Q): H 8.372 8.372 8.131 0.241 RESID 45 (H): N 121.705 121.705 120.900 0.805 RESID 45 (H): HA 4.280 4.280 4.296 -0.016 RESID 45 (H): C 176.395 176.395 177.247 -0.852 RESID 45 (H): CA 60.359 60.359 59.081 1.278 RESID 45 (H): CB 32.325 32.325 30.579 1.746 RESID 45 (H): H 9.472 9.472 8.428 1.044 RESID 46 (Y): N 119.039 119.039 120.714 -1.675 RESID 46 (Y): HA 3.849 3.849 4.022 -0.173 RESID 46 (Y): C 176.664 176.664 178.064 -1.400 RESID 46 (Y): CA 62.251 62.251 61.879 0.372 RESID 46 (Y): CB 37.672 37.672 38.419 -0.747 RESID 46 (Y): H 8.253 8.253 8.606 -0.353 RESID 47 (Q): N 116.407 116.407 117.056 -0.649 RESID 47 (Q): HA 3.784 3.784 3.841 -0.057 RESID 47 (Q): C 179.048 179.048 178.605 0.443 RESID 47 (Q): CA 58.949 58.949 59.042 -0.093 RESID 47 (Q): CB 28.181 28.181 28.037 0.144 RESID 47 (Q): H 7.814 7.814 8.271 -0.457 RESID 48 (Q): N 119.803 119.803 119.912 -0.109 RESID 48 (Q): HA 3.977 3.977 4.096 -0.119 RESID 48 (Q): C 177.741 177.741 178.257 -0.516 RESID 48 (Q): CA 58.314 58.314 58.331 -0.017 RESID 48 (Q): CB 28.328 28.328 28.399 -0.071 RESID 48 (Q): H 8.645 8.645 8.512 0.133 RESID 49 (Y): N 121.342 121.342 121.597 -0.255 RESID 49 (Y): HA 3.640 3.640 4.149 -0.509 RESID 49 (Y): C 176.021 176.021 177.557 -1.536 RESID 49 (Y): CA 62.109 62.109 61.486 0.623 RESID 49 (Y): CB 38.907 38.907 38.242 0.665 RESID 49 (Y): H 9.105 9.105 8.670 0.435 RESID 50 (M): N 115.522 115.522 118.119 -2.597 RESID 50 (M): HA 4.040 4.040 3.584 0.456 RESID 50 (M): C 179.841 179.841 178.228 1.613 RESID 50 (M): CA 56.623 56.623 58.608 -1.985 RESID 50 (M): CB 30.099 30.099 32.114 -2.015 RESID 50 (M): H 8.060 8.060 8.184 -0.124 RESID 51 (Q): N 118.942 118.942 118.922 0.020 RESID 51 (Q): HA 4.065 4.065 3.940 0.125 RESID 51 (Q): C 178.707 178.707 178.303 0.404 RESID 51 (Q): CA 58.941 58.941 59.016 -0.074 RESID 51 (Q): CB 28.489 28.489 28.301 0.188 RESID 51 (Q): H 7.830 7.830 7.909 -0.079 RESID 52 (Q): N 119.210 119.210 120.304 -1.094 RESID 52 (Q): HA 4.057 4.057 4.121 -0.064 RESID 52 (Q): C 178.738 178.738 178.538 0.200 RESID 52 (Q): CA 58.749 58.749 57.991 0.758 RESID 52 (Q): CB 28.403 28.403 28.413 -0.010 RESID 52 (Q): H 8.187 8.187 8.171 0.016 RESID 53 (L): N 121.233 121.233 121.265 -0.032 RESID 53 (L): HA 3.841 3.841 3.886 -0.045 RESID 53 (L): C 179.191 179.191 177.918 1.273 RESID 53 (L): CA 57.745 57.745 57.693 0.052 RESID 53 (L): CB 41.866 41.866 41.243 0.623 RESID 53 (L): H 8.441 8.441 8.154 0.287 RESID 54 (Y): N 118.505 118.505 119.393 -0.888 RESID 54 (Y): HA 4.318 4.318 3.862 0.456 RESID 54 (Y): C 177.535 177.535 177.509 0.026 RESID 54 (Y): CA 60.477 60.477 62.103 -1.626 RESID 54 (Y): CB 37.786 37.786 38.267 -0.480 RESID 54 (Y): H 7.819 7.819 8.036 -0.217 RESID 55 (Q): N 117.299 117.299 117.892 -0.593 RESID 55 (Q): HA 3.899 3.899 3.988 -0.089 RESID 55 (Q): C 179.041 179.041 178.555 0.486 RESID 55 (Q): CA 58.709 58.709 58.963 -0.254 RESID 55 (Q): CB 28.215 28.215 28.600 -0.385 RESID 55 (Q): H 7.735 7.735 7.858 -0.123 RESID 56 (V): N 120.879 120.879 120.312 0.567 RESID 56 (V): HA 3.792 3.792 3.553 0.239 RESID 56 (V): C 178.262 178.262 177.751 0.511 RESID 56 (V): CA 65.942 65.942 66.428 -0.486 RESID 56 (V): CB 31.879 31.879 31.697 0.182 RESID 56 (V): H 8.014 8.014 7.578 0.436 RESID 57 (Q): N 120.513 120.513 119.083 1.430 RESID 57 (Q): HA 4.060 4.060 4.016 0.044 RESID 57 (Q): C 178.772 178.772 178.176 0.596 RESID 57 (Q): CA 58.616 58.616 58.286 0.330 RESID 57 (Q): CB 27.985 27.985 27.846 0.139 RESID 57 (Q): H 8.103 8.103 7.966 0.137 RESID 58 (L): N 121.244 121.244 121.300 -0.056 RESID 58 (L): HA 4.005 4.005 3.911 0.094 RESID 58 (L): C 179.134 179.134 178.321 0.813 RESID 58 (L): CA 57.506 57.506 57.081 0.425 RESID 58 (L): CB 41.803 41.803 40.906 0.897 RESID 58 (L): H 8.176 8.176 8.259 -0.083 RESID 59 (A): N 121.608 121.608 121.124 0.484 RESID 59 (A): HA 4.165 4.165 3.826 0.339 RESID 59 (A): C 180.497 180.497 179.850 0.647 RESID 59 (A): CA 54.582 54.582 55.152 -0.570 RESID 59 (A): CB 18.053 18.053 18.158 -0.105 RESID 59 (A): H 7.833 7.833 8.062 -0.229 RESID 60 (Q): N 118.335 118.335 117.516 0.819 RESID 60 (Q): HA 4.148 4.148 3.934 0.214 RESID 60 (Q): C 178.334 178.334 178.591 -0.257 RESID 60 (Q): CA 57.977 57.977 58.467 -0.490 RESID 60 (Q): CB 28.435 28.435 28.697 -0.262 RESID 60 (Q): H 8.081 8.081 7.724 0.357 RESID 61 (Q): N 120.206 120.206 119.999 0.207 RESID 61 (Q): HA 4.162 4.162 3.977 0.185 RESID 61 (Q): C 178.002 178.002 178.427 -0.425 RESID 61 (Q): CA 57.905 57.905 58.548 -0.643 RESID 61 (Q): CB 28.579 28.579 28.211 0.368 RESID 61 (Q): H 8.111 8.111 8.182 -0.071 RESID 62 (Q): N 118.980 118.980 118.675 0.305 RESID 62 (Q): HA 4.129 4.129 4.014 0.115 RESID 62 (Q): C 177.624 177.624 178.142 -0.518 RESID 62 (Q): CA 57.636 57.636 58.862 -1.226 RESID 62 (Q): CB 28.636 28.636 28.475 0.161 RESID 62 (Q): H 8.203 8.203 8.266 -0.063 RESID 63 (A): N 122.712 122.712 121.985 0.727 RESID 63 (A): HA 4.206 4.206 4.166 0.040 RESID 63 (A): C 178.922 178.922 178.558 0.364 RESID 63 (A): CA 53.896 53.896 54.153 -0.257 RESID 63 (A): CB 18.459 18.459 17.948 0.511 RESID 63 (A): H 8.004 8.004 7.458 0.546 RESID 64 (A): N 120.813 120.813 118.897 1.916 RESID 64 (A): HA 4.232 4.232 4.042 0.191 RESID 64 (A): C 178.732 178.732 178.449 0.283 RESID 64 (A): CA 53.516 53.516 53.841 -0.325 RESID 64 (A): CB 18.630 18.630 19.215 -0.585 RESID 64 (A): H 7.837 7.837 7.624 0.213 RESID 65 (L): N 119.196 119.196 118.947 0.249 RESID 65 (L): HA 4.257 4.257 4.352 -0.095 RESID 65 (L): C 178.038 178.038 177.798 0.240 RESID 65 (L): CA 55.822 55.822 55.788 0.034 RESID 65 (L): CB 42.264 42.264 42.407 -0.143 RESID 65 (L): H 7.765 7.765 7.664 0.101 RESID 66 (Q): N 119.365 119.365 115.055 4.310 RESID 66 (Q): HA 4.275 4.275 3.881 0.394 RESID 66 (Q): C 176.120 176.120 174.845 1.275 RESID 66 (Q): CA 56.067 56.067 56.858 -0.791 RESID 66 (Q): CB 29.132 29.132 26.590 2.542 RESID 66 (Q): H 7.967 7.967 8.039 -0.072 RESID 67 (K): N 121.521 121.521 119.104 2.417 RESID 67 (K): HA 4.309 4.309 4.416 -0.107 RESID 67 (K): C 176.437 176.437 175.539 0.898 RESID 67 (K): CA 56.389 56.389 55.348 1.041 RESID 67 (K): CB 33.041 33.041 32.113 0.928 RESID 67 (K): H 8.053 8.053 8.036 0.017 RESID 68 (Q): N 121.970 121.970 121.432 0.538 RESID 68 (Q): HA 4.339 4.339 3.971 0.368 RESID 68 (Q): C 175.120 175.120 175.751 -0.631 RESID 68 (Q): CA 56.000 56.000 56.461 -0.461 RESID 68 (Q): CB 29.498 29.498 27.102 2.396 RESID 68 (Q): H 8.314 8.314 8.820 -0.506 N HA C CA CB H RESID 3 (Q): -2.796 0.079 -1.096 -1.083 0.499 -0.184 RESID 4 (K): 2.369 0.018 -0.776 0.834 0.838 0.004 RESID 5 (Q): -1.352 0.052 0.555 0.338 -0.594 0.361 RESID 6 (Q): 0.098 0.013 0.622 0.506 0.555 0.140 RESID 7 (I): -0.738 -0.255 -0.394 1.804 1.093 0.552 RESID 8 (M): -1.436 -0.019 -1.445 0.194 0.693 0.275 RESID 9 (A): -2.714 0.033 1.536 0.221 -0.121 -0.433 RESID 10 (A): -0.888 0.132 1.760 0.346 0.783 -0.081 RESID 11 (L): 2.139 0.028 -0.233 0.271 -1.270 0.187 RESID 12 (N): -1.377 -0.005 1.627 -1.701 -1.717 0.274 RESID 13 (S): -0.809 0.160 0.034 -0.563 -0.165 -0.142 RESID 14 (Q): 0.580 0.026 0.943 -0.394 -0.045 -0.231 RESID 15 (T): 0.470 -0.669 0.231 1.462 -0.113 0.202 RESID 16 (A): -2.031 0.109 1.390 0.333 0.434 -0.369 RESID 17 (V): -0.871 0.022 1.171 1.249 0.103 -0.242 RESID 18 (Q): -0.382 0.038 1.553 0.505 0.750 0.528 RESID 19 (F): -0.977 0.396 -0.487 -1.789 -2.290 0.248 RESID 20 (Q): 0.926 0.052 0.314 -0.033 -0.682 -0.081 RESID 21 (Q): -0.655 0.017 0.164 0.185 -0.698 0.203 RESID 22 (Y): -1.792 -0.049 0.554 1.111 0.186 -0.190 RESID 23 (A): -0.755 0.068 0.605 0.603 0.250 0.105 RESID 24 (A): -1.455 -0.168 -0.168 0.154 -0.516 0.012 RESID 25 (Q): -1.396 -0.008 -0.433 -0.671 -0.430 -0.234 RESID 26 (Q): 0.328 -0.134 -0.113 -0.211 -0.331 0.069 RESID 27 (Y): -3.161 0.190 -0.772 0.582 1.395 -0.408 RESID 28 (P): ----- 0.008 1.439 0.156 -1.077 ----- RESID 29 (G): -3.102 ----- -1.602 0.559 ----- 0.061 RESID 30 (N): -4.645 0.060 -1.619 0.232 1.183 -0.506 RESID 31 (Y): 3.701 -0.465 0.336 0.801 0.945 0.743 RESID 32 (E): -0.380 -0.000 0.820 0.610 0.581 0.878 RESID 33 (Q): -0.871 -0.099 0.522 -0.747 -0.003 -0.672 RESID 34 (Q): -2.001 -0.271 -1.034 0.682 -1.116 -0.404 RESID 35 (Q): -3.686 -0.322 0.039 -0.086 -0.290 -0.314 RESID 36 (I): 0.304 -0.114 0.095 0.077 0.659 -0.468 RESID 37 (L): -0.331 0.246 0.101 -0.135 -0.241 -0.223 RESID 38 (I): -0.270 -0.096 -0.509 1.431 0.785 0.399 RESID 39 (R): -2.047 0.075 0.338 -0.467 -0.192 -0.477 RESID 40 (Q): 0.537 0.121 1.044 0.248 -0.191 0.244 RESID 41 (L): 1.239 -0.117 0.002 0.627 -0.667 0.739 RESID 42 (Q): 0.541 0.286 1.364 -0.051 -0.916 0.109 RESID 43 (E): -0.057 0.216 0.771 -0.094 -0.248 -0.146 RESID 44 (Q): 1.283 0.065 0.629 0.123 0.038 0.241 RESID 45 (H): 0.805 -0.016 -0.852 1.278 1.746 1.044 RESID 46 (Y): -1.675 -0.173 -1.400 0.372 -0.747 -0.353 RESID 47 (Q): -0.649 -0.057 0.443 -0.093 0.144 -0.457 RESID 48 (Q): -0.109 -0.119 -0.516 -0.017 -0.071 0.133 RESID 49 (Y): -0.255 -0.509 -1.536 0.623 0.665 0.435 RESID 50 (M): -2.597 0.456 1.613 -1.985 -2.015 -0.124 RESID 51 (Q): 0.020 0.125 0.404 -0.074 0.188 -0.079 RESID 52 (Q): -1.094 -0.064 0.200 0.758 -0.010 0.016 RESID 53 (L): -0.032 -0.045 1.273 0.052 0.623 0.287 RESID 54 (Y): -0.888 0.456 0.026 -1.626 -0.480 -0.217 RESID 55 (Q): -0.593 -0.089 0.486 -0.254 -0.385 -0.123 RESID 56 (V): 0.567 0.239 0.511 -0.486 0.182 0.436 RESID 57 (Q): 1.430 0.044 0.596 0.330 0.139 0.137 RESID 58 (L): -0.056 0.094 0.813 0.425 0.897 -0.083 RESID 59 (A): 0.484 0.339 0.647 -0.570 -0.105 -0.229 RESID 60 (Q): 0.819 0.214 -0.257 -0.490 -0.262 0.357 RESID 61 (Q): 0.207 0.185 -0.425 -0.643 0.368 -0.071 RESID 62 (Q): 0.305 0.115 -0.518 -1.226 0.161 -0.063 RESID 63 (A): 0.727 0.040 0.364 -0.257 0.511 0.546 RESID 64 (A): 1.916 0.191 0.283 -0.325 -0.585 0.213 RESID 65 (L): 0.249 -0.095 0.240 0.034 -0.143 0.101 RESID 66 (Q): 4.310 0.394 1.275 -0.791 2.542 -0.072 RESID 67 (K): 2.417 -0.107 0.898 1.041 0.928 0.017 RESID 68 (Q): 0.538 0.368 -0.631 -0.461 2.396 -0.506 DATA CS_STAT_INFO N RMS: 1.645 ppm Count: 65 Average Difference: 0.333 +/- 1.624 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 68 Average Difference: -0.032 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 67 Average Difference: -0.208 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.769 ppm Count: 67 Average Difference: -0.072 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 66 Average Difference: -0.056 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 65 Average Difference: -0.033 +/- 0.359 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.407 0.040 RESID 2 (Q): C 176.144 176.144 177.694 -1.550 RESID 2 (Q): CA 56.209 56.209 55.635 0.574 RESID 2 (Q): CB 29.459 29.459 29.581 -0.122 RESID 3 (Q): N 122.052 122.052 124.816 -2.764 RESID 3 (Q): HA 4.323 4.323 4.132 0.191 RESID 3 (Q): C 176.988 176.988 177.386 -0.398 RESID 3 (Q): CA 57.403 57.403 58.312 -0.909 RESID 3 (Q): CB 29.239 29.239 28.557 0.682 RESID 3 (Q): H 8.780 8.780 8.895 -0.115 RESID 4 (K): N 121.855 121.855 119.167 2.688 RESID 4 (K): HA 4.004 4.004 4.195 -0.191 RESID 4 (K): C 177.638 177.638 178.531 -0.893 RESID 4 (K): CA 60.239 60.239 58.785 1.454 RESID 4 (K): CB 32.699 32.699 32.093 0.606 RESID 4 (K): H 8.528 8.528 8.184 0.344 RESID 5 (Q): N 116.397 116.397 118.640 -2.243 RESID 5 (Q): HA 3.941 3.941 3.954 -0.013 RESID 5 (Q): C 178.761 178.761 178.425 0.336 RESID 5 (Q): CA 59.349 59.349 58.793 0.556 RESID 5 (Q): CB 27.950 27.950 28.215 -0.265 RESID 5 (Q): H 8.223 8.223 7.841 0.382 RESID 6 (Q): N 119.262 119.262 117.584 1.678 RESID 6 (Q): HA 4.128 4.128 4.105 0.023 RESID 6 (Q): C 179.018 179.018 177.910 1.108 RESID 6 (Q): CA 59.089 59.089 58.915 0.174 RESID 6 (Q): CB 28.710 28.710 28.160 0.550 RESID 6 (Q): H 7.848 7.848 7.717 0.131 RESID 7 (I): N 121.296 121.296 120.682 0.614 RESID 7 (I): HA 3.583 3.583 3.901 -0.318 RESID 7 (I): C 177.833 177.833 178.145 -0.312 RESID 7 (I): CA 65.129 65.129 62.983 2.146 RESID 7 (I): CB 38.206 38.206 37.186 1.020 RESID 7 (I): H 8.095 8.095 7.231 0.864 RESID 8 (M): N 117.603 117.603 119.172 -1.569 RESID 8 (M): HA 3.985 3.985 4.030 -0.045 RESID 8 (M): C 177.355 177.355 178.854 -1.499 RESID 8 (M): CA 59.932 59.932 59.682 0.249 RESID 8 (M): CB 32.721 32.721 32.020 0.701 RESID 8 (M): H 8.672 8.672 8.226 0.446 RESID 9 (A): N 118.774 118.774 121.550 -2.776 RESID 9 (A): HA 4.046 4.046 4.053 -0.007 RESID 9 (A): C 180.546 180.546 179.188 1.358 RESID 9 (A): CA 55.385 55.385 55.062 0.323 RESID 9 (A): CB 17.898 17.898 18.131 -0.233 RESID 9 (A): H 7.795 7.795 8.433 -0.638 RESID 10 (A): N 120.854 120.854 121.387 -0.533 RESID 10 (A): HA 4.205 4.205 4.085 0.120 RESID 10 (A): C 181.200 181.200 179.670 1.530 RESID 10 (A): CA 55.012 55.012 54.855 0.158 RESID 10 (A): CB 19.261 19.261 18.263 0.998 RESID 10 (A): H 7.438 7.438 7.624 -0.186 RESID 11 (L): N 120.775 120.775 118.552 2.223 RESID 11 (L): HA 3.748 3.748 3.742 0.006 RESID 11 (L): C 179.041 179.041 179.136 -0.095 RESID 11 (L): CA 58.346 58.346 57.870 0.477 RESID 11 (L): CB 39.977 39.977 41.362 -1.385 RESID 11 (L): H 8.757 8.757 8.539 0.218 RESID 12 (N): N 116.313 116.313 117.138 -0.825 RESID 12 (N): HA 4.564 4.564 4.464 0.100 RESID 12 (N): C 178.900 178.900 177.068 1.832 RESID 12 (N): CA 54.065 54.065 55.825 -1.760 RESID 12 (N): CB 36.993 36.993 38.663 -1.670 RESID 12 (N): H 8.850 8.850 8.386 0.464 RESID 13 (S): N 114.747 114.747 115.117 -0.370 RESID 13 (S): HA 4.370 4.370 4.167 0.203 RESID 13 (S): C 176.515 176.515 176.921 -0.406 RESID 13 (S): CA 61.141 61.141 61.441 -0.300 RESID 13 (S): CB 63.044 63.044 63.384 -0.340 RESID 13 (S): H 7.672 7.672 7.821 -0.149 RESID 14 (Q): N 119.954 119.954 118.785 1.169 RESID 14 (Q): HA 4.218 4.218 4.195 0.023 RESID 14 (Q): C 178.208 178.208 177.126 1.082 RESID 14 (Q): CA 57.749 57.749 58.182 -0.433 RESID 14 (Q): CB 28.700 28.700 28.720 -0.020 RESID 14 (Q): H 7.573 7.573 7.904 -0.331 RESID 15 (T): N 107.493 107.493 106.968 0.525 RESID 15 (T): HA 3.899 3.899 4.382 -0.483 RESID 15 (T): C 174.683 174.683 174.443 0.240 RESID 15 (T): CA 61.551 61.551 60.051 1.500 RESID 15 (T): CB 69.226 69.226 68.311 0.915 RESID 15 (T): H 7.741 7.741 7.397 0.344 RESID 16 (A): N 124.034 124.034 126.128 -2.094 RESID 16 (A): HA 4.135 4.135 3.992 0.143 RESID 16 (A): C 179.899 179.899 178.358 1.541 RESID 16 (A): CA 56.207 56.207 55.949 0.258 RESID 16 (A): CB 18.724 18.724 18.284 0.440 RESID 16 (A): H 6.873 6.873 7.271 -0.398 RESID 17 (V): N 117.150 117.150 118.654 -1.504 RESID 17 (V): HA 3.714 3.714 3.676 0.038 RESID 17 (V): C 178.537 178.537 177.326 1.211 RESID 17 (V): CA 66.508 66.508 65.162 1.346 RESID 17 (V): CB 31.693 31.693 31.477 0.217 RESID 17 (V): H 8.162 8.162 8.448 -0.286 RESID 18 (Q): N 119.489 119.489 119.677 -0.188 RESID 18 (Q): HA 4.057 4.057 4.023 0.034 RESID 18 (Q): C 180.429 180.429 178.832 1.597 RESID 18 (Q): CA 59.699 59.699 59.307 0.392 RESID 18 (Q): CB 29.186 29.186 28.362 0.824 RESID 18 (Q): H 8.451 8.451 7.847 0.604 RESID 19 (F): N 117.940 117.940 119.190 -1.250 RESID 19 (F): HA 4.830 4.830 4.472 0.358 RESID 19 (F): C 177.858 177.858 178.270 -0.412 RESID 19 (F): CA 57.029 57.029 58.563 -1.534 RESID 19 (F): CB 35.905 35.905 38.247 -2.342 RESID 19 (F): H 8.924 8.924 8.656 0.268 RESID 20 (Q): N 120.297 120.297 119.395 0.902 RESID 20 (Q): HA 4.106 4.106 4.000 0.106 RESID 20 (Q): C 178.986 178.986 178.764 0.222 RESID 20 (Q): CA 59.563 59.563 59.654 -0.091 RESID 20 (Q): CB 27.895 27.895 28.583 -0.688 RESID 20 (Q): H 8.264 8.264 8.517 -0.253 RESID 21 (Q): N 118.595 118.595 119.116 -0.521 RESID 21 (Q): HA 4.082 4.082 4.076 0.006 RESID 21 (Q): C 178.806 178.806 178.595 0.211 RESID 21 (Q): CA 59.170 59.170 58.958 0.212 RESID 21 (Q): CB 28.196 28.196 28.881 -0.685 RESID 21 (Q): H 8.527 8.527 8.317 0.210 RESID 22 (Y): N 119.594 119.594 121.686 -2.092 RESID 22 (Y): HA 4.247 4.247 4.347 -0.100 RESID 22 (Y): C 177.789 177.789 177.284 0.505 RESID 22 (Y): CA 61.712 61.712 60.069 1.643 RESID 22 (Y): CB 38.724 38.724 38.443 0.281 RESID 22 (Y): H 7.843 7.843 7.918 -0.075 RESID 23 (A): N 120.663 120.663 121.406 -0.743 RESID 23 (A): HA 3.857 3.857 3.759 0.098 RESID 23 (A): C 179.319 179.319 178.736 0.583 RESID 23 (A): CA 55.589 55.589 54.937 0.652 RESID 23 (A): CB 18.482 18.482 18.184 0.298 RESID 23 (A): H 8.612 8.612 8.584 0.028 RESID 24 (A): N 119.002 119.002 121.088 -2.086 RESID 24 (A): HA 3.938 3.938 4.057 -0.119 RESID 24 (A): C 178.987 178.987 179.515 -0.528 RESID 24 (A): CA 54.317 54.317 54.060 0.257 RESID 24 (A): CB 17.891 17.891 18.453 -0.562 RESID 24 (A): H 8.168 8.168 8.116 0.052 RESID 25 (Q): N 115.599 115.599 117.617 -2.018 RESID 25 (Q): HA 4.004 4.004 4.007 -0.003 RESID 25 (Q): C 177.818 177.818 178.011 -0.193 RESID 25 (Q): CA 57.454 57.454 58.131 -0.677 RESID 25 (Q): CB 28.455 28.455 29.061 -0.606 RESID 25 (Q): H 7.300 7.300 7.789 -0.489 RESID 26 (Q): N 116.989 116.989 116.227 0.762 RESID 26 (Q): HA 3.704 3.704 3.884 -0.180 RESID 26 (Q): C 175.979 175.979 175.959 0.020 RESID 26 (Q): CA 56.788 56.788 56.841 -0.053 RESID 26 (Q): CB 29.080 29.080 29.731 -0.651 RESID 26 (Q): H 7.401 7.401 7.306 0.095 RESID 27 (Y): N 114.712 114.712 117.960 -3.248 RESID 27 (Y): HA 5.078 5.078 4.883 0.195 RESID 27 (Y): C 172.931 172.931 173.653 -0.722 RESID 27 (Y): CA 55.167 55.167 54.670 0.497 RESID 27 (Y): CB 39.660 39.660 38.289 1.371 RESID 27 (Y): H 7.675 7.675 8.091 -0.416 RESID 28 (P): HA 4.362 4.362 4.399 -0.037 RESID 28 (P): C 179.333 179.333 178.133 1.200 RESID 28 (P): CA 64.394 64.394 64.081 0.313 RESID 28 (P): CB 31.254 31.254 32.627 -1.373 RESID 29 (G): N 110.091 110.091 112.720 -2.629 RESID 29 (G): C 173.218 173.218 174.731 -1.513 RESID 29 (G): CA 45.912 45.912 45.323 0.589 RESID 29 (G): H 8.826 8.826 8.763 0.063 RESID 30 (N): N 118.603 118.603 123.158 -4.555 RESID 30 (N): HA 4.999 4.999 4.976 0.023 RESID 30 (N): C 173.977 173.977 175.275 -1.298 RESID 30 (N): CA 51.185 51.185 51.443 -0.258 RESID 30 (N): CB 38.426 38.426 37.342 1.084 RESID 30 (N): H 7.293 7.293 7.760 -0.467 RESID 31 (Y): N 125.240 125.240 123.493 1.747 RESID 31 (Y): HA 3.898 3.898 4.074 -0.176 RESID 31 (Y): C 177.343 177.343 176.858 0.485 RESID 31 (Y): CA 61.811 61.811 61.951 -0.140 RESID 31 (Y): CB 38.357 38.357 37.442 0.915 RESID 31 (Y): H 8.509 8.509 7.955 0.553 RESID 32 (E): N 118.993 118.993 118.119 0.874 RESID 32 (E): HA 3.900 3.900 3.607 0.293 RESID 32 (E): C 179.549 179.549 178.529 1.020 RESID 32 (E): CA 60.112 60.112 58.949 1.163 RESID 32 (E): CB 29.168 29.168 27.551 1.617 RESID 32 (E): H 8.714 8.714 7.645 1.069 RESID 33 (Q): N 117.037 117.037 118.716 -1.679 RESID 33 (Q): HA 3.733 3.733 3.823 -0.090 RESID 33 (Q): C 179.119 179.119 178.568 0.551 RESID 33 (Q): CA 57.702 57.702 58.208 -0.506 RESID 33 (Q): CB 27.626 27.626 27.515 0.111 RESID 33 (Q): H 7.536 7.536 8.144 -0.608 RESID 34 (Q): N 117.723 117.723 119.671 -1.948 RESID 34 (Q): HA 3.811 3.811 4.057 -0.246 RESID 34 (Q): C 177.634 177.634 178.632 -0.998 RESID 34 (Q): CA 60.165 60.165 59.434 0.731 RESID 34 (Q): CB 27.501 27.501 28.613 -1.113 RESID 34 (Q): H 7.968 7.968 8.380 -0.412 RESID 35 (Q): N 115.293 115.293 118.965 -3.672 RESID 35 (Q): HA 3.791 3.791 4.104 -0.313 RESID 35 (Q): C 178.757 178.757 178.669 0.088 RESID 35 (Q): CA 58.610 58.610 58.573 0.037 RESID 35 (Q): CB 28.205 28.205 28.418 -0.213 RESID 35 (Q): H 7.870 7.870 8.165 -0.295 RESID 36 (I): N 120.769 120.769 120.520 0.249 RESID 36 (I): HA 3.564 3.564 3.650 -0.086 RESID 36 (I): C 178.273 178.273 178.212 0.061 RESID 36 (I): CA 65.236 65.236 65.219 0.017 RESID 36 (I): CB 38.373 38.373 37.662 0.711 RESID 36 (I): H 7.503 7.503 7.993 -0.490 RESID 37 (L): N 121.056 121.056 121.234 -0.178 RESID 37 (L): HA 4.309 4.309 4.080 0.229 RESID 37 (L): C 178.348 178.348 178.201 0.147 RESID 37 (L): CA 57.734 57.734 57.702 0.032 RESID 37 (L): CB 41.516 41.516 41.769 -0.253 RESID 37 (L): H 7.678 7.678 7.797 -0.119 RESID 38 (I): N 119.334 119.334 120.069 -0.735 RESID 38 (I): HA 3.341 3.341 3.428 -0.087 RESID 38 (I): C 177.371 177.371 177.903 -0.532 RESID 38 (I): CA 67.085 67.085 65.705 1.380 RESID 38 (I): CB 38.349 38.349 37.542 0.806 RESID 38 (I): H 8.702 8.702 8.332 0.370 RESID 39 (R): N 117.798 117.798 119.696 -1.898 RESID 39 (R): HA 4.215 4.215 4.154 0.061 RESID 39 (R): C 179.555 179.555 179.202 0.353 RESID 39 (R): CA 59.459 59.459 59.998 -0.539 RESID 39 (R): CB 29.752 29.752 29.939 -0.188 RESID 39 (R): H 7.739 7.739 8.428 -0.689 RESID 40 (Q): N 119.432 119.432 119.048 0.384 RESID 40 (Q): HA 4.137 4.137 4.050 0.087 RESID 40 (Q): C 179.522 179.522 178.607 0.915 RESID 40 (Q): CA 59.260 59.260 58.886 0.374 RESID 40 (Q): CB 28.358 28.358 28.606 -0.248 RESID 40 (Q): H 7.811 7.811 7.546 0.265 RESID 41 (L): N 121.592 121.592 120.530 1.062 RESID 41 (L): HA 3.687 3.687 3.796 -0.109 RESID 41 (L): C 178.974 178.974 178.976 -0.002 RESID 41 (L): CA 57.963 57.963 57.416 0.547 RESID 41 (L): CB 39.852 39.852 40.562 -0.710 RESID 41 (L): H 8.648 8.648 8.073 0.575 RESID 42 (Q): N 119.054 119.054 118.654 0.400 RESID 42 (Q): HA 4.544 4.544 4.257 0.287 RESID 42 (Q): C 180.176 180.176 178.761 1.415 RESID 42 (Q): CA 59.234 59.234 59.370 -0.136 RESID 42 (Q): CB 27.920 27.920 28.808 -0.888 RESID 42 (Q): H 8.641 8.641 8.506 0.135 RESID 43 (E): N 121.517 121.517 121.299 0.218 RESID 43 (E): HA 4.236 4.236 3.999 0.237 RESID 43 (E): C 179.721 179.721 178.999 0.722 RESID 43 (E): CA 59.667 59.667 59.803 -0.136 RESID 43 (E): CB 29.258 29.258 29.510 -0.252 RESID 43 (E): H 8.111 8.111 8.284 -0.173 RESID 44 (Q): N 119.240 119.240 118.361 0.879 RESID 44 (Q): HA 4.116 4.116 4.222 -0.106 RESID 44 (Q): C 179.012 179.012 178.489 0.523 RESID 44 (Q): CA 59.149 59.149 58.942 0.207 RESID 44 (Q): CB 28.854 28.854 28.862 -0.008 RESID 44 (Q): H 8.372 8.372 8.263 0.109 RESID 45 (H): N 121.705 121.705 120.743 0.962 RESID 45 (H): HA 4.280 4.280 4.290 -0.010 RESID 45 (H): C 176.395 176.395 177.392 -0.997 RESID 45 (H): CA 60.359 60.359 59.119 1.240 RESID 45 (H): CB 32.325 32.325 30.548 1.777 RESID 45 (H): H 9.472 9.472 8.283 1.189 RESID 46 (Y): N 119.039 119.039 120.252 -1.213 RESID 46 (Y): HA 3.849 3.849 4.110 -0.261 RESID 46 (Y): C 176.664 176.664 177.999 -1.335 RESID 46 (Y): CA 62.251 62.251 62.007 0.244 RESID 46 (Y): CB 37.672 37.672 38.511 -0.839 RESID 46 (Y): H 8.253 8.253 8.555 -0.302 RESID 47 (Q): N 116.407 116.407 118.306 -1.899 RESID 47 (Q): HA 3.784 3.784 3.815 -0.031 RESID 47 (Q): C 179.048 179.048 178.385 0.663 RESID 47 (Q): CA 58.949 58.949 59.368 -0.419 RESID 47 (Q): CB 28.181 28.181 28.553 -0.372 RESID 47 (Q): H 7.814 7.814 8.627 -0.813 RESID 48 (Q): N 119.803 119.803 119.632 0.171 RESID 48 (Q): HA 3.977 3.977 4.093 -0.116 RESID 48 (Q): C 177.741 177.741 178.240 -0.499 RESID 48 (Q): CA 58.314 58.314 58.377 -0.062 RESID 48 (Q): CB 28.328 28.328 28.406 -0.078 RESID 48 (Q): H 8.645 8.645 8.490 0.155 RESID 49 (Y): N 121.342 121.342 121.486 -0.144 RESID 49 (Y): HA 3.640 3.640 4.165 -0.525 RESID 49 (Y): C 176.021 176.021 177.532 -1.511 RESID 49 (Y): CA 62.109 62.109 61.210 0.899 RESID 49 (Y): CB 38.907 38.907 38.217 0.690 RESID 49 (Y): H 9.105 9.105 8.486 0.619 RESID 50 (M): N 115.522 115.522 118.453 -2.931 RESID 50 (M): HA 4.040 4.040 3.552 0.488 RESID 50 (M): C 179.841 179.841 178.329 1.512 RESID 50 (M): CA 56.623 56.623 58.541 -1.918 RESID 50 (M): CB 30.099 30.099 32.156 -2.057 RESID 50 (M): H 8.060 8.060 8.296 -0.236 RESID 51 (Q): N 118.942 118.942 117.985 0.957 RESID 51 (Q): HA 4.065 4.065 3.904 0.161 RESID 51 (Q): C 178.707 178.707 178.652 0.055 RESID 51 (Q): CA 58.941 58.941 59.042 -0.101 RESID 51 (Q): CB 28.489 28.489 28.156 0.333 RESID 51 (Q): H 7.830 7.830 8.139 -0.309 RESID 52 (Q): N 119.210 119.210 119.747 -0.537 RESID 52 (Q): HA 4.057 4.057 4.145 -0.088 RESID 52 (Q): C 178.738 178.738 178.493 0.245 RESID 52 (Q): CA 58.749 58.749 58.147 0.603 RESID 52 (Q): CB 28.403 28.403 28.401 0.002 RESID 52 (Q): H 8.187 8.187 7.986 0.201 RESID 53 (L): N 121.233 121.233 121.393 -0.160 RESID 53 (L): HA 3.841 3.841 3.915 -0.074 RESID 53 (L): C 179.191 179.191 177.973 1.218 RESID 53 (L): CA 57.745 57.745 57.626 0.119 RESID 53 (L): CB 41.866 41.866 41.255 0.611 RESID 53 (L): H 8.441 8.441 8.150 0.291 RESID 54 (Y): N 118.505 118.505 119.386 -0.881 RESID 54 (Y): HA 4.318 4.318 3.853 0.465 RESID 54 (Y): C 177.535 177.535 177.547 -0.012 RESID 54 (Y): CA 60.477 60.477 62.200 -1.723 RESID 54 (Y): CB 37.786 37.786 38.284 -0.498 RESID 54 (Y): H 7.819 7.819 8.333 -0.514 RESID 55 (Q): N 117.299 117.299 117.737 -0.438 RESID 55 (Q): HA 3.899 3.899 4.014 -0.115 RESID 55 (Q): C 179.041 179.041 178.490 0.551 RESID 55 (Q): CA 58.709 58.709 58.946 -0.237 RESID 55 (Q): CB 28.215 28.215 28.696 -0.481 RESID 55 (Q): H 7.735 7.735 7.680 0.055 RESID 56 (V): N 120.879 120.879 120.201 0.678 RESID 56 (V): HA 3.792 3.792 3.649 0.143 RESID 56 (V): C 178.262 178.262 178.110 0.152 RESID 56 (V): CA 65.942 65.942 66.338 -0.396 RESID 56 (V): CB 31.879 31.879 31.331 0.548 RESID 56 (V): H 8.014 8.014 7.563 0.451 RESID 57 (Q): N 120.513 120.513 119.307 1.206 RESID 57 (Q): HA 4.060 4.060 4.031 0.029 RESID 57 (Q): C 178.772 178.772 178.403 0.369 RESID 57 (Q): CA 58.616 58.616 58.425 0.191 RESID 57 (Q): CB 27.985 27.985 27.822 0.163 RESID 57 (Q): H 8.103 8.103 8.279 -0.176 RESID 58 (L): N 121.244 121.244 122.178 -0.934 RESID 58 (L): HA 4.005 4.005 4.052 -0.047 RESID 58 (L): C 179.134 179.134 178.404 0.730 RESID 58 (L): CA 57.506 57.506 57.009 0.497 RESID 58 (L): CB 41.803 41.803 41.062 0.741 RESID 58 (L): H 8.176 8.176 8.163 0.013 RESID 59 (A): N 121.608 121.608 121.771 -0.163 RESID 59 (A): HA 4.165 4.165 3.946 0.219 RESID 59 (A): C 180.497 180.497 179.924 0.573 RESID 59 (A): CA 54.582 54.582 54.945 -0.363 RESID 59 (A): CB 18.053 18.053 18.352 -0.299 RESID 59 (A): H 7.833 7.833 8.191 -0.358 RESID 60 (Q): N 118.335 118.335 117.258 1.077 RESID 60 (Q): HA 4.148 4.148 3.993 0.155 RESID 60 (Q): C 178.334 178.334 178.466 -0.132 RESID 60 (Q): CA 57.977 57.977 58.341 -0.364 RESID 60 (Q): CB 28.435 28.435 28.196 0.239 RESID 60 (Q): H 8.081 8.081 7.902 0.179 RESID 61 (Q): N 120.206 120.206 120.608 -0.402 RESID 61 (Q): HA 4.162 4.162 3.921 0.241 RESID 61 (Q): C 178.002 178.002 178.366 -0.364 RESID 61 (Q): CA 57.905 57.905 59.081 -1.177 RESID 61 (Q): CB 28.579 28.579 28.520 0.059 RESID 61 (Q): H 8.111 8.111 8.152 -0.041 RESID 62 (Q): N 118.980 118.980 118.806 0.174 RESID 62 (Q): HA 4.129 4.129 4.026 0.103 RESID 62 (Q): C 177.624 177.624 178.500 -0.876 RESID 62 (Q): CA 57.636 57.636 58.781 -1.145 RESID 62 (Q): CB 28.636 28.636 28.627 0.010 RESID 62 (Q): H 8.203 8.203 8.542 -0.339 RESID 63 (A): N 122.712 122.712 121.961 0.751 RESID 63 (A): HA 4.206 4.206 4.141 0.065 RESID 63 (A): C 178.922 178.922 178.692 0.230 RESID 63 (A): CA 53.896 53.896 54.441 -0.545 RESID 63 (A): CB 18.459 18.459 18.248 0.211 RESID 63 (A): H 8.004 8.004 7.856 0.148 RESID 64 (A): N 120.813 120.813 120.944 -0.131 RESID 64 (A): HA 4.232 4.232 4.152 0.080 RESID 64 (A): C 178.732 178.732 178.964 -0.232 RESID 64 (A): CA 53.516 53.516 54.032 -0.516 RESID 64 (A): CB 18.630 18.630 19.203 -0.573 RESID 64 (A): H 7.837 7.837 7.736 0.101 RESID 65 (L): N 119.196 119.196 119.401 -0.205 RESID 65 (L): HA 4.257 4.257 4.157 0.100 RESID 65 (L): C 178.038 178.038 178.015 0.023 RESID 65 (L): CA 55.822 55.822 56.745 -0.923 RESID 65 (L): CB 42.264 42.264 41.989 0.275 RESID 65 (L): H 7.765 7.765 8.364 -0.599 RESID 66 (Q): N 119.365 119.365 114.187 5.178 RESID 66 (Q): HA 4.275 4.275 3.873 0.402 RESID 66 (Q): C 176.120 176.120 175.685 0.435 RESID 66 (Q): CA 56.067 56.067 57.256 -1.189 RESID 66 (Q): CB 29.132 29.132 26.997 2.135 RESID 66 (Q): H 7.967 7.967 8.238 -0.271 RESID 67 (K): N 121.521 121.521 116.765 4.756 RESID 67 (K): HA 4.309 4.309 4.356 -0.047 RESID 67 (K): C 176.437 176.437 175.158 1.279 RESID 67 (K): CA 56.389 56.389 56.242 0.147 RESID 67 (K): CB 33.041 33.041 33.613 -0.572 RESID 67 (K): H 8.053 8.053 7.987 0.066 RESID 68 (Q): N 121.970 121.970 119.297 2.673 RESID 68 (Q): HA 4.339 4.339 4.493 -0.154 RESID 68 (Q): C 175.120 175.120 174.528 0.592 RESID 68 (Q): CA 56.000 56.000 55.682 0.318 RESID 68 (Q): CB 29.498 29.498 28.966 0.532 RESID 68 (Q): H 8.314 8.314 8.109 0.205 N HA C CA CB H RESID 3 (Q): -2.764 0.191 -0.398 -0.909 0.682 -0.115 RESID 4 (K): 2.688 -0.191 -0.893 1.454 0.606 0.344 RESID 5 (Q): -2.243 -0.013 0.336 0.556 -0.265 0.382 RESID 6 (Q): 1.678 0.023 1.108 0.174 0.550 0.131 RESID 7 (I): 0.614 -0.318 -0.312 2.146 1.020 0.864 RESID 8 (M): -1.569 -0.045 -1.499 0.249 0.701 0.446 RESID 9 (A): -2.776 -0.007 1.358 0.323 -0.233 -0.638 RESID 10 (A): -0.533 0.120 1.530 0.158 0.998 -0.186 RESID 11 (L): 2.223 0.006 -0.095 0.477 -1.385 0.218 RESID 12 (N): -0.825 0.100 1.832 -1.760 -1.670 0.464 RESID 13 (S): -0.370 0.203 -0.406 -0.300 -0.340 -0.149 RESID 14 (Q): 1.169 0.023 1.082 -0.433 -0.020 -0.331 RESID 15 (T): 0.525 -0.483 0.240 1.500 0.915 0.344 RESID 16 (A): -2.094 0.143 1.541 0.258 0.440 -0.398 RESID 17 (V): -1.504 0.038 1.211 1.346 0.217 -0.286 RESID 18 (Q): -0.188 0.034 1.597 0.392 0.824 0.604 RESID 19 (F): -1.250 0.358 -0.412 -1.534 -2.342 0.268 RESID 20 (Q): 0.902 0.106 0.222 -0.091 -0.688 -0.253 RESID 21 (Q): -0.521 0.006 0.211 0.212 -0.685 0.210 RESID 22 (Y): -2.092 -0.100 0.505 1.643 0.281 -0.075 RESID 23 (A): -0.743 0.098 0.583 0.652 0.298 0.028 RESID 24 (A): -2.086 -0.119 -0.528 0.257 -0.562 0.052 RESID 25 (Q): -2.018 -0.003 -0.193 -0.677 -0.606 -0.489 RESID 26 (Q): 0.762 -0.180 0.020 -0.053 -0.651 0.095 RESID 27 (Y): -3.248 0.195 -0.722 0.497 1.371 -0.416 RESID 28 (P): ----- -0.037 1.200 0.313 -1.373 ----- RESID 29 (G): -2.629 ----- -1.513 0.589 ----- 0.063 RESID 30 (N): -4.555 0.023 -1.298 -0.258 1.084 -0.467 RESID 31 (Y): 1.747 -0.176 0.485 -0.140 0.915 0.553 RESID 32 (E): 0.874 0.293 1.020 1.163 1.617 1.069 RESID 33 (Q): -1.679 -0.090 0.551 -0.506 0.111 -0.608 RESID 34 (Q): -1.948 -0.246 -0.998 0.731 -1.113 -0.412 RESID 35 (Q): -3.672 -0.313 0.088 0.037 -0.213 -0.295 RESID 36 (I): 0.249 -0.086 0.061 0.017 0.711 -0.490 RESID 37 (L): -0.178 0.229 0.147 0.032 -0.253 -0.119 RESID 38 (I): -0.735 -0.087 -0.532 1.380 0.806 0.370 RESID 39 (R): -1.898 0.061 0.353 -0.539 -0.188 -0.689 RESID 40 (Q): 0.384 0.087 0.915 0.374 -0.248 0.265 RESID 41 (L): 1.062 -0.109 -0.002 0.547 -0.710 0.575 RESID 42 (Q): 0.400 0.287 1.415 -0.136 -0.888 0.135 RESID 43 (E): 0.218 0.237 0.722 -0.136 -0.252 -0.173 RESID 44 (Q): 0.879 -0.106 0.523 0.207 -0.008 0.109 RESID 45 (H): 0.962 -0.010 -0.997 1.240 1.777 1.189 RESID 46 (Y): -1.213 -0.261 -1.335 0.244 -0.839 -0.302 RESID 47 (Q): -1.899 -0.031 0.663 -0.419 -0.372 -0.813 RESID 48 (Q): 0.171 -0.116 -0.499 -0.062 -0.078 0.155 RESID 49 (Y): -0.144 -0.525 -1.511 0.899 0.690 0.619 RESID 50 (M): -2.931 0.488 1.512 -1.918 -2.057 -0.236 RESID 51 (Q): 0.957 0.161 0.055 -0.101 0.333 -0.309 RESID 52 (Q): -0.537 -0.088 0.245 0.603 0.002 0.201 RESID 53 (L): -0.160 -0.074 1.218 0.119 0.611 0.291 RESID 54 (Y): -0.881 0.465 -0.012 -1.723 -0.498 -0.514 RESID 55 (Q): -0.438 -0.115 0.551 -0.237 -0.481 0.055 RESID 56 (V): 0.678 0.143 0.152 -0.396 0.548 0.451 RESID 57 (Q): 1.206 0.029 0.369 0.191 0.163 -0.176 RESID 58 (L): -0.934 -0.047 0.730 0.497 0.741 0.013 RESID 59 (A): -0.163 0.219 0.573 -0.363 -0.299 -0.358 RESID 60 (Q): 1.077 0.155 -0.132 -0.364 0.239 0.179 RESID 61 (Q): -0.402 0.241 -0.364 -1.177 0.059 -0.041 RESID 62 (Q): 0.174 0.103 -0.876 -1.145 0.010 -0.339 RESID 63 (A): 0.751 0.065 0.230 -0.545 0.211 0.148 RESID 64 (A): -0.131 0.080 -0.232 -0.516 -0.573 0.101 RESID 65 (L): -0.205 0.100 0.023 -0.923 0.275 -0.599 RESID 66 (Q): 5.178 0.402 0.435 -1.189 2.135 -0.271 RESID 67 (K): 4.756 -0.047 1.279 0.147 -0.572 0.066 RESID 68 (Q): 2.673 -0.154 0.592 0.318 0.532 0.205 DATA CS_STAT_INFO N RMS: 1.802 ppm Count: 65 Average Difference: 0.295 +/- 1.791 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 68 Average Difference: -0.030 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 67 Average Difference: -0.182 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 0.810 ppm Count: 67 Average Difference: -0.059 +/- 0.814 ppm DATA CS_STAT_INFO CB RMS: 0.842 ppm Count: 66 Average Difference: -0.029 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 65 Average Difference: -0.011 +/- 0.418 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 3.978 0.469 RESID 2 (Q): C 176.144 176.144 176.044 0.100 RESID 2 (Q): CA 56.209 56.209 56.641 -0.432 RESID 2 (Q): CB 29.459 29.459 27.650 1.809 RESID 3 (Q): N 122.052 122.052 119.225 2.827 RESID 3 (Q): HA 4.323 4.323 4.263 0.060 RESID 3 (Q): C 176.988 176.988 178.322 -1.334 RESID 3 (Q): CA 57.403 57.403 58.173 -0.770 RESID 3 (Q): CB 29.239 29.239 28.520 0.719 RESID 3 (Q): H 8.780 8.780 8.686 0.094 RESID 4 (K): N 121.855 121.855 118.816 3.039 RESID 4 (K): HA 4.004 4.004 4.131 -0.127 RESID 4 (K): C 177.638 177.638 178.459 -0.821 RESID 4 (K): CA 60.239 60.239 59.023 1.216 RESID 4 (K): CB 32.699 32.699 32.031 0.668 RESID 4 (K): H 8.528 8.528 8.300 0.228 RESID 5 (Q): N 116.397 116.397 118.813 -2.416 RESID 5 (Q): HA 3.941 3.941 3.954 -0.013 RESID 5 (Q): C 178.761 178.761 178.475 0.286 RESID 5 (Q): CA 59.349 59.349 58.737 0.612 RESID 5 (Q): CB 27.950 27.950 28.246 -0.296 RESID 5 (Q): H 8.223 8.223 7.748 0.475 RESID 6 (Q): N 119.262 119.262 118.389 0.873 RESID 6 (Q): HA 4.128 4.128 4.084 0.044 RESID 6 (Q): C 179.018 179.018 178.477 0.541 RESID 6 (Q): CA 59.089 59.089 58.609 0.480 RESID 6 (Q): CB 28.710 28.710 28.090 0.620 RESID 6 (Q): H 7.848 7.848 7.696 0.152 RESID 7 (I): N 121.296 121.296 121.193 0.103 RESID 7 (I): HA 3.583 3.583 3.830 -0.247 RESID 7 (I): C 177.833 177.833 178.106 -0.273 RESID 7 (I): CA 65.129 65.129 62.803 2.326 RESID 7 (I): CB 38.206 38.206 37.100 1.106 RESID 7 (I): H 8.095 8.095 7.304 0.791 RESID 8 (M): N 117.603 117.603 119.012 -1.409 RESID 8 (M): HA 3.985 3.985 4.065 -0.080 RESID 8 (M): C 177.355 177.355 178.575 -1.220 RESID 8 (M): CA 59.932 59.932 59.560 0.372 RESID 8 (M): CB 32.721 32.721 32.087 0.634 RESID 8 (M): H 8.672 8.672 8.373 0.299 RESID 9 (A): N 118.774 118.774 121.515 -2.741 RESID 9 (A): HA 4.046 4.046 4.018 0.028 RESID 9 (A): C 180.546 180.546 179.257 1.289 RESID 9 (A): CA 55.385 55.385 55.258 0.126 RESID 9 (A): CB 17.898 17.898 17.887 0.011 RESID 9 (A): H 7.795 7.795 8.629 -0.834 RESID 10 (A): N 120.854 120.854 121.842 -0.988 RESID 10 (A): HA 4.205 4.205 4.083 0.122 RESID 10 (A): C 181.200 181.200 179.414 1.786 RESID 10 (A): CA 55.012 55.012 54.658 0.354 RESID 10 (A): CB 19.261 19.261 18.445 0.816 RESID 10 (A): H 7.438 7.438 7.595 -0.157 RESID 11 (L): N 120.775 120.775 118.869 1.906 RESID 11 (L): HA 3.748 3.748 3.823 -0.075 RESID 11 (L): C 179.041 179.041 179.327 -0.286 RESID 11 (L): CA 58.346 58.346 57.787 0.559 RESID 11 (L): CB 39.977 39.977 41.279 -1.302 RESID 11 (L): H 8.757 8.757 8.540 0.217 RESID 12 (N): N 116.313 116.313 118.088 -1.775 RESID 12 (N): HA 4.564 4.564 4.669 -0.105 RESID 12 (N): C 178.900 178.900 177.865 1.035 RESID 12 (N): CA 54.065 54.065 55.683 -1.618 RESID 12 (N): CB 36.993 36.993 37.838 -0.845 RESID 12 (N): H 8.850 8.850 8.680 0.170 RESID 13 (S): N 114.747 114.747 116.325 -1.578 RESID 13 (S): HA 4.370 4.370 4.191 0.179 RESID 13 (S): C 176.515 176.515 176.770 -0.255 RESID 13 (S): CA 61.141 61.141 61.861 -0.721 RESID 13 (S): CB 63.044 63.044 63.127 -0.083 RESID 13 (S): H 7.672 7.672 8.095 -0.423 RESID 14 (Q): N 119.954 119.954 118.706 1.248 RESID 14 (Q): HA 4.218 4.218 4.173 0.045 RESID 14 (Q): C 178.208 178.208 177.260 0.948 RESID 14 (Q): CA 57.749 57.749 58.155 -0.406 RESID 14 (Q): CB 28.700 28.700 28.683 0.017 RESID 14 (Q): H 7.573 7.573 7.827 -0.254 RESID 15 (T): N 107.493 107.493 107.922 -0.429 RESID 15 (T): HA 3.899 3.899 4.366 -0.467 RESID 15 (T): C 174.683 174.683 174.529 0.154 RESID 15 (T): CA 61.551 61.551 60.284 1.267 RESID 15 (T): CB 69.226 69.226 69.154 0.072 RESID 15 (T): H 7.741 7.741 7.433 0.308 RESID 16 (A): N 124.034 124.034 125.970 -1.936 RESID 16 (A): HA 4.135 4.135 4.062 0.073 RESID 16 (A): C 179.899 179.899 178.604 1.295 RESID 16 (A): CA 56.207 56.207 55.600 0.607 RESID 16 (A): CB 18.724 18.724 17.916 0.808 RESID 16 (A): H 6.873 6.873 7.369 -0.496 RESID 17 (V): N 117.150 117.150 117.869 -0.719 RESID 17 (V): HA 3.714 3.714 3.770 -0.056 RESID 17 (V): C 178.537 178.537 177.447 1.090 RESID 17 (V): CA 66.508 66.508 65.173 1.335 RESID 17 (V): CB 31.693 31.693 31.285 0.408 RESID 17 (V): H 8.162 8.162 8.427 -0.265 RESID 18 (Q): N 119.489 119.489 119.570 -0.081 RESID 18 (Q): HA 4.057 4.057 4.004 0.053 RESID 18 (Q): C 180.429 180.429 178.964 1.465 RESID 18 (Q): CA 59.699 59.699 59.251 0.448 RESID 18 (Q): CB 29.186 29.186 28.385 0.801 RESID 18 (Q): H 8.451 8.451 8.005 0.446 RESID 19 (F): N 117.940 117.940 118.960 -1.020 RESID 19 (F): HA 4.830 4.830 4.451 0.379 RESID 19 (F): C 177.858 177.858 178.260 -0.402 RESID 19 (F): CA 57.029 57.029 58.713 -1.684 RESID 19 (F): CB 35.905 35.905 38.258 -2.353 RESID 19 (F): H 8.924 8.924 8.700 0.224 RESID 20 (Q): N 120.297 120.297 119.291 1.006 RESID 20 (Q): HA 4.106 4.106 4.091 0.015 RESID 20 (Q): C 178.986 178.986 178.795 0.191 RESID 20 (Q): CA 59.563 59.563 59.480 0.083 RESID 20 (Q): CB 27.895 27.895 28.597 -0.702 RESID 20 (Q): H 8.264 8.264 8.384 -0.120 RESID 21 (Q): N 118.595 118.595 118.998 -0.403 RESID 21 (Q): HA 4.082 4.082 4.111 -0.029 RESID 21 (Q): C 178.806 178.806 178.497 0.309 RESID 21 (Q): CA 59.170 59.170 58.561 0.609 RESID 21 (Q): CB 28.196 28.196 28.426 -0.230 RESID 21 (Q): H 8.527 8.527 8.469 0.058 RESID 22 (Y): N 119.594 119.594 121.557 -1.963 RESID 22 (Y): HA 4.247 4.247 4.247 -0.000 RESID 22 (Y): C 177.789 177.789 177.308 0.481 RESID 22 (Y): CA 61.712 61.712 60.516 1.196 RESID 22 (Y): CB 38.724 38.724 38.315 0.409 RESID 22 (Y): H 7.843 7.843 7.886 -0.043 RESID 23 (A): N 120.663 120.663 121.156 -0.493 RESID 23 (A): HA 3.857 3.857 3.850 0.007 RESID 23 (A): C 179.319 179.319 178.800 0.519 RESID 23 (A): CA 55.589 55.589 55.021 0.568 RESID 23 (A): CB 18.482 18.482 18.199 0.283 RESID 23 (A): H 8.612 8.612 8.690 -0.078 RESID 24 (A): N 119.002 119.002 120.903 -1.901 RESID 24 (A): HA 3.938 3.938 4.108 -0.170 RESID 24 (A): C 178.987 178.987 178.851 0.136 RESID 24 (A): CA 54.317 54.317 54.326 -0.009 RESID 24 (A): CB 17.891 17.891 18.808 -0.917 RESID 24 (A): H 8.168 8.168 7.922 0.246 RESID 25 (Q): N 115.599 115.599 116.329 -0.730 RESID 25 (Q): HA 4.004 4.004 4.039 -0.035 RESID 25 (Q): C 177.818 177.818 177.980 -0.162 RESID 25 (Q): CA 57.454 57.454 57.805 -0.351 RESID 25 (Q): CB 28.455 28.455 28.727 -0.272 RESID 25 (Q): H 7.300 7.300 7.674 -0.374 RESID 26 (Q): N 116.989 116.989 117.254 -0.265 RESID 26 (Q): HA 3.704 3.704 3.880 -0.176 RESID 26 (Q): C 175.979 175.979 175.756 0.223 RESID 26 (Q): CA 56.788 56.788 56.665 0.123 RESID 26 (Q): CB 29.080 29.080 29.682 -0.602 RESID 26 (Q): H 7.401 7.401 7.466 -0.065 RESID 27 (Y): N 114.712 114.712 117.975 -3.263 RESID 27 (Y): HA 5.078 5.078 4.876 0.202 RESID 27 (Y): C 172.931 172.931 173.670 -0.739 RESID 27 (Y): CA 55.167 55.167 54.658 0.509 RESID 27 (Y): CB 39.660 39.660 38.374 1.286 RESID 27 (Y): H 7.675 7.675 8.029 -0.354 RESID 28 (P): HA 4.362 4.362 4.383 -0.021 RESID 28 (P): C 179.333 179.333 178.083 1.250 RESID 28 (P): CA 64.394 64.394 63.628 0.766 RESID 28 (P): CB 31.254 31.254 32.291 -1.037 RESID 29 (G): N 110.091 110.091 113.107 -3.016 RESID 29 (G): C 173.218 173.218 174.510 -1.292 RESID 29 (G): CA 45.912 45.912 45.699 0.213 RESID 29 (G): H 8.826 8.826 8.780 0.046 RESID 30 (N): N 118.603 118.603 122.146 -3.543 RESID 30 (N): HA 4.999 4.999 4.855 0.144 RESID 30 (N): C 173.977 173.977 175.647 -1.670 RESID 30 (N): CA 51.185 51.185 51.569 -0.384 RESID 30 (N): CB 38.426 38.426 36.955 1.471 RESID 30 (N): H 7.293 7.293 7.573 -0.280 RESID 31 (Y): N 125.240 125.240 121.787 3.453 RESID 31 (Y): HA 3.898 3.898 4.195 -0.297 RESID 31 (Y): C 177.343 177.343 177.042 0.301 RESID 31 (Y): CA 61.811 61.811 60.807 1.004 RESID 31 (Y): CB 38.357 38.357 37.467 0.890 RESID 31 (Y): H 8.509 8.509 7.801 0.708 RESID 32 (E): N 118.993 118.993 119.595 -0.602 RESID 32 (E): HA 3.900 3.900 3.921 -0.021 RESID 32 (E): C 179.549 179.549 178.669 0.880 RESID 32 (E): CA 60.112 60.112 59.497 0.615 RESID 32 (E): CB 29.168 29.168 28.627 0.541 RESID 32 (E): H 8.714 8.714 7.823 0.891 RESID 33 (Q): N 117.037 117.037 118.094 -1.057 RESID 33 (Q): HA 3.733 3.733 3.800 -0.067 RESID 33 (Q): C 179.119 179.119 178.564 0.555 RESID 33 (Q): CA 57.702 57.702 58.425 -0.723 RESID 33 (Q): CB 27.626 27.626 27.611 0.015 RESID 33 (Q): H 7.536 7.536 8.204 -0.668 RESID 34 (Q): N 117.723 117.723 119.463 -1.740 RESID 34 (Q): HA 3.811 3.811 4.068 -0.257 RESID 34 (Q): C 177.634 177.634 178.673 -1.039 RESID 34 (Q): CA 60.165 60.165 59.423 0.742 RESID 34 (Q): CB 27.501 27.501 28.617 -1.116 RESID 34 (Q): H 7.968 7.968 8.391 -0.423 RESID 35 (Q): N 115.293 115.293 119.001 -3.708 RESID 35 (Q): HA 3.791 3.791 4.123 -0.332 RESID 35 (Q): C 178.757 178.757 178.681 0.076 RESID 35 (Q): CA 58.610 58.610 58.620 -0.010 RESID 35 (Q): CB 28.205 28.205 28.558 -0.353 RESID 35 (Q): H 7.870 7.870 8.034 -0.164 RESID 36 (I): N 120.769 120.769 120.716 0.053 RESID 36 (I): HA 3.564 3.564 3.651 -0.087 RESID 36 (I): C 178.273 178.273 178.133 0.140 RESID 36 (I): CA 65.236 65.236 65.277 -0.041 RESID 36 (I): CB 38.373 38.373 37.675 0.699 RESID 36 (I): H 7.503 7.503 8.235 -0.732 RESID 37 (L): N 121.056 121.056 121.187 -0.131 RESID 37 (L): HA 4.309 4.309 4.058 0.251 RESID 37 (L): C 178.348 178.348 178.213 0.135 RESID 37 (L): CA 57.734 57.734 57.839 -0.105 RESID 37 (L): CB 41.516 41.516 41.754 -0.238 RESID 37 (L): H 7.678 7.678 7.828 -0.150 RESID 38 (I): N 119.334 119.334 119.652 -0.318 RESID 38 (I): HA 3.341 3.341 3.420 -0.079 RESID 38 (I): C 177.371 177.371 177.854 -0.483 RESID 38 (I): CA 67.085 67.085 65.647 1.438 RESID 38 (I): CB 38.349 38.349 37.571 0.778 RESID 38 (I): H 8.702 8.702 8.157 0.545 RESID 39 (R): N 117.798 117.798 120.131 -2.333 RESID 39 (R): HA 4.215 4.215 3.980 0.235 RESID 39 (R): C 179.555 179.555 179.184 0.371 RESID 39 (R): CA 59.459 59.459 59.767 -0.308 RESID 39 (R): CB 29.752 29.752 29.918 -0.166 RESID 39 (R): H 7.739 7.739 8.328 -0.589 RESID 40 (Q): N 119.432 119.432 118.425 1.007 RESID 40 (Q): HA 4.137 4.137 4.086 0.051 RESID 40 (Q): C 179.522 179.522 178.642 0.880 RESID 40 (Q): CA 59.260 59.260 58.368 0.892 RESID 40 (Q): CB 28.358 28.358 28.216 0.142 RESID 40 (Q): H 7.811 7.811 7.599 0.212 RESID 41 (L): N 121.592 121.592 120.761 0.831 RESID 41 (L): HA 3.687 3.687 3.817 -0.130 RESID 41 (L): C 178.974 178.974 179.033 -0.059 RESID 41 (L): CA 57.963 57.963 57.415 0.548 RESID 41 (L): CB 39.852 39.852 40.757 -0.905 RESID 41 (L): H 8.648 8.648 8.008 0.640 RESID 42 (Q): N 119.054 119.054 118.780 0.274 RESID 42 (Q): HA 4.544 4.544 4.249 0.295 RESID 42 (Q): C 180.176 180.176 178.804 1.372 RESID 42 (Q): CA 59.234 59.234 59.393 -0.159 RESID 42 (Q): CB 27.920 27.920 28.802 -0.882 RESID 42 (Q): H 8.641 8.641 8.576 0.065 RESID 43 (E): N 121.517 121.517 121.089 0.428 RESID 43 (E): HA 4.236 4.236 4.051 0.185 RESID 43 (E): C 179.721 179.721 178.990 0.731 RESID 43 (E): CA 59.667 59.667 59.624 0.043 RESID 43 (E): CB 29.258 29.258 29.503 -0.246 RESID 43 (E): H 8.111 8.111 8.082 0.029 RESID 44 (Q): N 119.240 119.240 118.218 1.022 RESID 44 (Q): HA 4.116 4.116 4.029 0.087 RESID 44 (Q): C 179.012 179.012 178.360 0.652 RESID 44 (Q): CA 59.149 59.149 59.099 0.050 RESID 44 (Q): CB 28.854 28.854 28.760 0.094 RESID 44 (Q): H 8.372 8.372 8.100 0.272 RESID 45 (H): N 121.705 121.705 120.646 1.059 RESID 45 (H): HA 4.280 4.280 4.299 -0.019 RESID 45 (H): C 176.395 176.395 177.309 -0.914 RESID 45 (H): CA 60.359 60.359 59.097 1.262 RESID 45 (H): CB 32.325 32.325 30.580 1.745 RESID 45 (H): H 9.472 9.472 8.394 1.078 RESID 46 (Y): N 119.039 119.039 120.374 -1.335 RESID 46 (Y): HA 3.849 3.849 4.055 -0.206 RESID 46 (Y): C 176.664 176.664 177.954 -1.290 RESID 46 (Y): CA 62.251 62.251 61.997 0.254 RESID 46 (Y): CB 37.672 37.672 38.403 -0.731 RESID 46 (Y): H 8.253 8.253 8.355 -0.102 RESID 47 (Q): N 116.407 116.407 118.004 -1.597 RESID 47 (Q): HA 3.784 3.784 3.765 0.019 RESID 47 (Q): C 179.048 179.048 178.278 0.770 RESID 47 (Q): CA 58.949 58.949 59.297 -0.348 RESID 47 (Q): CB 28.181 28.181 28.490 -0.309 RESID 47 (Q): H 7.814 7.814 8.339 -0.525 RESID 48 (Q): N 119.803 119.803 119.897 -0.094 RESID 48 (Q): HA 3.977 3.977 4.099 -0.122 RESID 48 (Q): C 177.741 177.741 178.196 -0.455 RESID 48 (Q): CA 58.314 58.314 58.353 -0.039 RESID 48 (Q): CB 28.328 28.328 28.430 -0.102 RESID 48 (Q): H 8.645 8.645 8.316 0.329 RESID 49 (Y): N 121.342 121.342 121.494 -0.152 RESID 49 (Y): HA 3.640 3.640 4.188 -0.548 RESID 49 (Y): C 176.021 176.021 177.437 -1.416 RESID 49 (Y): CA 62.109 62.109 61.324 0.785 RESID 49 (Y): CB 38.907 38.907 38.147 0.760 RESID 49 (Y): H 9.105 9.105 8.576 0.529 RESID 50 (M): N 115.522 115.522 118.718 -3.196 RESID 50 (M): HA 4.040 4.040 3.520 0.520 RESID 50 (M): C 179.841 179.841 178.234 1.607 RESID 50 (M): CA 56.623 56.623 58.526 -1.903 RESID 50 (M): CB 30.099 30.099 32.154 -2.055 RESID 50 (M): H 8.060 8.060 8.326 -0.266 RESID 51 (Q): N 118.942 118.942 118.011 0.931 RESID 51 (Q): HA 4.065 4.065 3.850 0.215 RESID 51 (Q): C 178.707 178.707 178.527 0.180 RESID 51 (Q): CA 58.941 58.941 59.019 -0.078 RESID 51 (Q): CB 28.489 28.489 28.502 -0.013 RESID 51 (Q): H 7.830 7.830 8.190 -0.360 RESID 52 (Q): N 119.210 119.210 119.858 -0.648 RESID 52 (Q): HA 4.057 4.057 4.084 -0.027 RESID 52 (Q): C 178.738 178.738 178.495 0.243 RESID 52 (Q): CA 58.749 58.749 58.658 0.091 RESID 52 (Q): CB 28.403 28.403 28.905 -0.502 RESID 52 (Q): H 8.187 8.187 8.087 0.100 RESID 53 (L): N 121.233 121.233 121.459 -0.226 RESID 53 (L): HA 3.841 3.841 3.829 0.012 RESID 53 (L): C 179.191 179.191 178.000 1.191 RESID 53 (L): CA 57.745 57.745 57.802 -0.057 RESID 53 (L): CB 41.866 41.866 41.236 0.631 RESID 53 (L): H 8.441 8.441 8.204 0.237 RESID 54 (Y): N 118.505 118.505 119.104 -0.599 RESID 54 (Y): HA 4.318 4.318 3.906 0.412 RESID 54 (Y): C 177.535 177.535 177.630 -0.095 RESID 54 (Y): CA 60.477 60.477 62.481 -2.004 RESID 54 (Y): CB 37.786 37.786 38.229 -0.443 RESID 54 (Y): H 7.819 7.819 8.225 -0.406 RESID 55 (Q): N 117.299 117.299 117.318 -0.019 RESID 55 (Q): HA 3.899 3.899 4.083 -0.184 RESID 55 (Q): C 179.041 179.041 178.264 0.777 RESID 55 (Q): CA 58.709 58.709 58.902 -0.193 RESID 55 (Q): CB 28.215 28.215 28.554 -0.339 RESID 55 (Q): H 7.735 7.735 7.728 0.007 RESID 56 (V): N 120.879 120.879 120.463 0.416 RESID 56 (V): HA 3.792 3.792 3.626 0.166 RESID 56 (V): C 178.262 178.262 177.802 0.460 RESID 56 (V): CA 65.942 65.942 66.538 -0.596 RESID 56 (V): CB 31.879 31.879 31.593 0.286 RESID 56 (V): H 8.014 8.014 7.770 0.244 RESID 57 (Q): N 120.513 120.513 119.829 0.684 RESID 57 (Q): HA 4.060 4.060 3.995 0.065 RESID 57 (Q): C 178.772 178.772 178.345 0.427 RESID 57 (Q): CA 58.616 58.616 58.395 0.221 RESID 57 (Q): CB 27.985 27.985 27.869 0.117 RESID 57 (Q): H 8.103 8.103 8.362 -0.259 RESID 58 (L): N 121.244 121.244 122.011 -0.767 RESID 58 (L): HA 4.005 4.005 4.082 -0.077 RESID 58 (L): C 179.134 179.134 178.187 0.947 RESID 58 (L): CA 57.506 57.506 57.142 0.364 RESID 58 (L): CB 41.803 41.803 41.480 0.323 RESID 58 (L): H 8.176 8.176 7.791 0.385 RESID 59 (A): N 121.608 121.608 121.454 0.154 RESID 59 (A): HA 4.165 4.165 3.940 0.225 RESID 59 (A): C 180.497 180.497 179.812 0.685 RESID 59 (A): CA 54.582 54.582 55.078 -0.496 RESID 59 (A): CB 18.053 18.053 18.209 -0.156 RESID 59 (A): H 7.833 7.833 7.962 -0.129 RESID 60 (Q): N 118.335 118.335 117.522 0.813 RESID 60 (Q): HA 4.148 4.148 3.947 0.201 RESID 60 (Q): C 178.334 178.334 178.408 -0.074 RESID 60 (Q): CA 57.977 57.977 58.692 -0.715 RESID 60 (Q): CB 28.435 28.435 28.686 -0.251 RESID 60 (Q): H 8.081 8.081 7.759 0.322 RESID 61 (Q): N 120.206 120.206 120.338 -0.132 RESID 61 (Q): HA 4.162 4.162 3.939 0.223 RESID 61 (Q): C 178.002 178.002 178.547 -0.545 RESID 61 (Q): CA 57.905 57.905 58.914 -1.009 RESID 61 (Q): CB 28.579 28.579 28.583 -0.004 RESID 61 (Q): H 8.111 8.111 8.100 0.011 RESID 62 (Q): N 118.980 118.980 118.759 0.221 RESID 62 (Q): HA 4.129 4.129 4.012 0.117 RESID 62 (Q): C 177.624 177.624 178.347 -0.723 RESID 62 (Q): CA 57.636 57.636 58.731 -1.095 RESID 62 (Q): CB 28.636 28.636 28.696 -0.060 RESID 62 (Q): H 8.203 8.203 8.565 -0.362 RESID 63 (A): N 122.712 122.712 122.081 0.631 RESID 63 (A): HA 4.206 4.206 4.158 0.048 RESID 63 (A): C 178.922 178.922 178.788 0.134 RESID 63 (A): CA 53.896 53.896 54.440 -0.544 RESID 63 (A): CB 18.459 18.459 18.202 0.257 RESID 63 (A): H 8.004 8.004 7.743 0.261 RESID 64 (A): N 120.813 120.813 120.426 0.387 RESID 64 (A): HA 4.232 4.232 4.274 -0.042 RESID 64 (A): C 178.732 178.732 178.368 0.364 RESID 64 (A): CA 53.516 53.516 54.109 -0.593 RESID 64 (A): CB 18.630 18.630 19.088 -0.458 RESID 64 (A): H 7.837 7.837 7.721 0.116 RESID 65 (L): N 119.196 119.196 118.985 0.211 RESID 65 (L): HA 4.257 4.257 4.320 -0.063 RESID 65 (L): C 178.038 178.038 177.370 0.668 RESID 65 (L): CA 55.822 55.822 55.449 0.373 RESID 65 (L): CB 42.264 42.264 42.330 -0.066 RESID 65 (L): H 7.765 7.765 7.241 0.524 RESID 66 (Q): N 119.365 119.365 115.020 4.345 RESID 66 (Q): HA 4.275 4.275 3.966 0.309 RESID 66 (Q): C 176.120 176.120 175.874 0.246 RESID 66 (Q): CA 56.067 56.067 56.998 -0.931 RESID 66 (Q): CB 29.132 29.132 26.926 2.206 RESID 66 (Q): H 7.967 7.967 8.269 -0.302 RESID 67 (K): N 121.521 121.521 118.323 3.198 RESID 67 (K): HA 4.309 4.309 4.333 -0.024 RESID 67 (K): C 176.437 176.437 175.524 0.913 RESID 67 (K): CA 56.389 56.389 56.244 0.145 RESID 67 (K): CB 33.041 33.041 32.826 0.215 RESID 67 (K): H 8.053 8.053 8.152 -0.099 RESID 68 (Q): N 121.970 121.970 118.955 3.015 RESID 68 (Q): HA 4.339 4.339 4.459 -0.120 RESID 68 (Q): C 175.120 175.120 175.989 -0.869 RESID 68 (Q): CA 56.000 56.000 55.015 0.985 RESID 68 (Q): CB 29.498 29.498 27.950 1.548 RESID 68 (Q): H 8.314 8.314 8.163 0.151 N HA C CA CB H RESID 3 (Q): 2.827 0.060 -1.334 -0.770 0.719 0.094 RESID 4 (K): 3.039 -0.127 -0.821 1.216 0.668 0.228 RESID 5 (Q): -2.416 -0.013 0.286 0.612 -0.296 0.475 RESID 6 (Q): 0.873 0.044 0.541 0.480 0.620 0.152 RESID 7 (I): 0.103 -0.247 -0.273 2.326 1.106 0.791 RESID 8 (M): -1.409 -0.080 -1.220 0.372 0.634 0.299 RESID 9 (A): -2.741 0.028 1.289 0.126 0.011 -0.834 RESID 10 (A): -0.988 0.122 1.786 0.354 0.816 -0.157 RESID 11 (L): 1.906 -0.075 -0.286 0.559 -1.302 0.217 RESID 12 (N): -1.775 -0.105 1.035 -1.618 -0.845 0.170 RESID 13 (S): -1.578 0.179 -0.255 -0.721 -0.083 -0.423 RESID 14 (Q): 1.248 0.045 0.948 -0.406 0.017 -0.254 RESID 15 (T): -0.429 -0.467 0.154 1.267 0.072 0.308 RESID 16 (A): -1.936 0.073 1.295 0.607 0.808 -0.496 RESID 17 (V): -0.719 -0.056 1.090 1.335 0.408 -0.265 RESID 18 (Q): -0.081 0.053 1.465 0.448 0.801 0.446 RESID 19 (F): -1.020 0.379 -0.402 -1.684 -2.353 0.224 RESID 20 (Q): 1.006 0.015 0.191 0.083 -0.702 -0.120 RESID 21 (Q): -0.403 -0.029 0.309 0.609 -0.230 0.058 RESID 22 (Y): -1.963 -0.000 0.481 1.196 0.409 -0.043 RESID 23 (A): -0.493 0.007 0.519 0.568 0.283 -0.078 RESID 24 (A): -1.901 -0.170 0.136 -0.009 -0.917 0.246 RESID 25 (Q): -0.730 -0.035 -0.162 -0.351 -0.272 -0.374 RESID 26 (Q): -0.265 -0.176 0.223 0.123 -0.602 -0.065 RESID 27 (Y): -3.263 0.202 -0.739 0.509 1.286 -0.354 RESID 28 (P): ----- -0.021 1.250 0.766 -1.037 ----- RESID 29 (G): -3.016 ----- -1.292 0.213 ----- 0.046 RESID 30 (N): -3.543 0.144 -1.670 -0.384 1.471 -0.280 RESID 31 (Y): 3.453 -0.297 0.301 1.004 0.890 0.708 RESID 32 (E): -0.602 -0.021 0.880 0.615 0.541 0.891 RESID 33 (Q): -1.057 -0.067 0.555 -0.723 0.015 -0.668 RESID 34 (Q): -1.740 -0.257 -1.039 0.742 -1.116 -0.423 RESID 35 (Q): -3.708 -0.332 0.076 -0.010 -0.353 -0.164 RESID 36 (I): 0.053 -0.087 0.140 -0.041 0.699 -0.732 RESID 37 (L): -0.131 0.251 0.135 -0.105 -0.238 -0.150 RESID 38 (I): -0.318 -0.079 -0.483 1.438 0.778 0.545 RESID 39 (R): -2.333 0.235 0.371 -0.308 -0.166 -0.589 RESID 40 (Q): 1.007 0.051 0.880 0.892 0.142 0.212 RESID 41 (L): 0.831 -0.130 -0.059 0.548 -0.905 0.640 RESID 42 (Q): 0.274 0.295 1.372 -0.159 -0.882 0.065 RESID 43 (E): 0.428 0.185 0.731 0.043 -0.246 0.029 RESID 44 (Q): 1.022 0.087 0.652 0.050 0.094 0.272 RESID 45 (H): 1.059 -0.019 -0.914 1.262 1.745 1.078 RESID 46 (Y): -1.335 -0.206 -1.290 0.254 -0.731 -0.102 RESID 47 (Q): -1.597 0.019 0.770 -0.348 -0.309 -0.525 RESID 48 (Q): -0.094 -0.122 -0.455 -0.039 -0.102 0.329 RESID 49 (Y): -0.152 -0.548 -1.416 0.785 0.760 0.529 RESID 50 (M): -3.196 0.520 1.607 -1.903 -2.055 -0.266 RESID 51 (Q): 0.931 0.215 0.180 -0.078 -0.013 -0.360 RESID 52 (Q): -0.648 -0.027 0.243 0.091 -0.502 0.100 RESID 53 (L): -0.226 0.012 1.191 -0.057 0.631 0.237 RESID 54 (Y): -0.599 0.412 -0.095 -2.004 -0.443 -0.406 RESID 55 (Q): -0.019 -0.184 0.777 -0.193 -0.339 0.007 RESID 56 (V): 0.416 0.166 0.460 -0.596 0.286 0.244 RESID 57 (Q): 0.684 0.065 0.427 0.221 0.117 -0.259 RESID 58 (L): -0.767 -0.077 0.947 0.364 0.323 0.385 RESID 59 (A): 0.154 0.225 0.685 -0.496 -0.156 -0.129 RESID 60 (Q): 0.813 0.201 -0.074 -0.715 -0.251 0.322 RESID 61 (Q): -0.132 0.223 -0.545 -1.009 -0.004 0.011 RESID 62 (Q): 0.221 0.117 -0.723 -1.095 -0.060 -0.362 RESID 63 (A): 0.631 0.048 0.134 -0.544 0.257 0.261 RESID 64 (A): 0.387 -0.042 0.364 -0.593 -0.458 0.116 RESID 65 (L): 0.211 -0.063 0.668 0.373 -0.066 0.524 RESID 66 (Q): 4.345 0.309 0.246 -0.931 2.206 -0.302 RESID 67 (K): 3.198 -0.024 0.913 0.145 0.215 -0.099 RESID 68 (Q): 3.015 -0.120 -0.869 0.985 1.548 0.151 DATA CS_STAT_INFO N RMS: 1.707 ppm Count: 65 Average Difference: 0.234 +/- 1.704 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 68 Average Difference: -0.025 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.819 ppm Count: 67 Average Difference: -0.185 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 0.813 ppm Count: 67 Average Difference: -0.078 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.835 ppm Count: 66 Average Difference: -0.078 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 65 Average Difference: -0.033 +/- 0.396 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.463 -0.016 RESID 2 (Q): C 176.144 176.144 176.794 -0.650 RESID 2 (Q): CA 56.209 56.209 56.093 0.116 RESID 2 (Q): CB 29.459 29.459 29.163 0.296 RESID 3 (Q): N 122.052 122.052 118.990 3.062 RESID 3 (Q): HA 4.323 4.323 4.008 0.315 RESID 3 (Q): C 176.988 176.988 177.882 -0.894 RESID 3 (Q): CA 57.403 57.403 58.864 -1.461 RESID 3 (Q): CB 29.239 29.239 28.251 0.988 RESID 3 (Q): H 8.780 8.780 8.555 0.225 RESID 4 (K): N 121.855 121.855 119.111 2.744 RESID 4 (K): HA 4.004 4.004 4.007 -0.003 RESID 4 (K): C 177.638 177.638 178.399 -0.761 RESID 4 (K): CA 60.239 60.239 59.441 0.798 RESID 4 (K): CB 32.699 32.699 31.976 0.723 RESID 4 (K): H 8.528 8.528 8.399 0.129 RESID 5 (Q): N 116.397 116.397 118.431 -2.034 RESID 5 (Q): HA 3.941 3.941 3.908 0.033 RESID 5 (Q): C 178.761 178.761 178.521 0.240 RESID 5 (Q): CA 59.349 59.349 58.942 0.407 RESID 5 (Q): CB 27.950 27.950 28.557 -0.607 RESID 5 (Q): H 8.223 8.223 7.586 0.637 RESID 6 (Q): N 119.262 119.262 118.628 0.634 RESID 6 (Q): HA 4.128 4.128 4.106 0.022 RESID 6 (Q): C 179.018 179.018 178.326 0.692 RESID 6 (Q): CA 59.089 59.089 58.833 0.257 RESID 6 (Q): CB 28.710 28.710 28.138 0.572 RESID 6 (Q): H 7.848 7.848 7.825 0.023 RESID 7 (I): N 121.296 121.296 120.937 0.359 RESID 7 (I): HA 3.583 3.583 3.845 -0.262 RESID 7 (I): C 177.833 177.833 178.038 -0.205 RESID 7 (I): CA 65.129 65.129 62.955 2.174 RESID 7 (I): CB 38.206 38.206 37.134 1.072 RESID 7 (I): H 8.095 8.095 7.184 0.911 RESID 8 (M): N 117.603 117.603 118.836 -1.233 RESID 8 (M): HA 3.985 3.985 3.987 -0.002 RESID 8 (M): C 177.355 177.355 178.692 -1.337 RESID 8 (M): CA 59.932 59.932 59.621 0.311 RESID 8 (M): CB 32.721 32.721 32.012 0.709 RESID 8 (M): H 8.672 8.672 8.077 0.595 RESID 9 (A): N 118.774 118.774 121.694 -2.920 RESID 9 (A): HA 4.046 4.046 4.061 -0.015 RESID 9 (A): C 180.546 180.546 179.155 1.391 RESID 9 (A): CA 55.385 55.385 55.047 0.338 RESID 9 (A): CB 17.898 17.898 18.076 -0.178 RESID 9 (A): H 7.795 7.795 8.438 -0.643 RESID 10 (A): N 120.854 120.854 121.831 -0.977 RESID 10 (A): HA 4.205 4.205 4.026 0.179 RESID 10 (A): C 181.200 181.200 179.421 1.779 RESID 10 (A): CA 55.012 55.012 54.747 0.265 RESID 10 (A): CB 19.261 19.261 18.407 0.854 RESID 10 (A): H 7.438 7.438 7.588 -0.150 RESID 11 (L): N 120.775 120.775 118.562 2.213 RESID 11 (L): HA 3.748 3.748 3.708 0.040 RESID 11 (L): C 179.041 179.041 179.130 -0.089 RESID 11 (L): CA 58.346 58.346 58.050 0.296 RESID 11 (L): CB 39.977 39.977 41.223 -1.246 RESID 11 (L): H 8.757 8.757 8.391 0.366 RESID 12 (N): N 116.313 116.313 118.131 -1.818 RESID 12 (N): HA 4.564 4.564 4.461 0.103 RESID 12 (N): C 178.900 178.900 177.684 1.216 RESID 12 (N): CA 54.065 54.065 55.944 -1.879 RESID 12 (N): CB 36.993 36.993 38.647 -1.654 RESID 12 (N): H 8.850 8.850 8.641 0.209 RESID 13 (S): N 114.747 114.747 116.030 -1.283 RESID 13 (S): HA 4.370 4.370 4.119 0.251 RESID 13 (S): C 176.515 176.515 176.660 -0.145 RESID 13 (S): CA 61.141 61.141 61.862 -0.721 RESID 13 (S): CB 63.044 63.044 63.095 -0.051 RESID 13 (S): H 7.672 7.672 8.055 -0.383 RESID 14 (Q): N 119.954 119.954 118.596 1.358 RESID 14 (Q): HA 4.218 4.218 4.172 0.046 RESID 14 (Q): C 178.208 178.208 177.098 1.110 RESID 14 (Q): CA 57.749 57.749 58.115 -0.366 RESID 14 (Q): CB 28.700 28.700 28.653 0.047 RESID 14 (Q): H 7.573 7.573 7.830 -0.257 RESID 15 (T): N 107.493 107.493 106.036 1.457 RESID 15 (T): HA 3.899 3.899 4.610 -0.711 RESID 15 (T): C 174.683 174.683 174.774 -0.091 RESID 15 (T): CA 61.551 61.551 60.040 1.511 RESID 15 (T): CB 69.226 69.226 69.761 -0.535 RESID 15 (T): H 7.741 7.741 7.268 0.473 RESID 16 (A): N 124.034 124.034 125.874 -1.840 RESID 16 (A): HA 4.135 4.135 4.014 0.121 RESID 16 (A): C 179.899 179.899 178.774 1.125 RESID 16 (A): CA 56.207 56.207 55.578 0.629 RESID 16 (A): CB 18.724 18.724 17.815 0.909 RESID 16 (A): H 6.873 6.873 7.796 -0.923 RESID 17 (V): N 117.150 117.150 117.758 -0.608 RESID 17 (V): HA 3.714 3.714 3.709 0.005 RESID 17 (V): C 178.537 178.537 177.328 1.209 RESID 17 (V): CA 66.508 66.508 65.215 1.293 RESID 17 (V): CB 31.693 31.693 31.750 -0.056 RESID 17 (V): H 8.162 8.162 8.434 -0.272 RESID 18 (Q): N 119.489 119.489 118.986 0.503 RESID 18 (Q): HA 4.057 4.057 4.068 -0.011 RESID 18 (Q): C 180.429 180.429 178.595 1.834 RESID 18 (Q): CA 59.699 59.699 59.211 0.488 RESID 18 (Q): CB 29.186 29.186 28.498 0.688 RESID 18 (Q): H 8.451 8.451 7.916 0.535 RESID 19 (F): N 117.940 117.940 119.151 -1.211 RESID 19 (F): HA 4.830 4.830 4.490 0.340 RESID 19 (F): C 177.858 177.858 178.311 -0.453 RESID 19 (F): CA 57.029 57.029 58.540 -1.511 RESID 19 (F): CB 35.905 35.905 38.105 -2.200 RESID 19 (F): H 8.924 8.924 8.764 0.160 RESID 20 (Q): N 120.297 120.297 119.649 0.648 RESID 20 (Q): HA 4.106 4.106 3.970 0.136 RESID 20 (Q): C 178.986 178.986 178.701 0.285 RESID 20 (Q): CA 59.563 59.563 59.766 -0.203 RESID 20 (Q): CB 27.895 27.895 28.562 -0.667 RESID 20 (Q): H 8.264 8.264 8.506 -0.242 RESID 21 (Q): N 118.595 118.595 119.139 -0.544 RESID 21 (Q): HA 4.082 4.082 4.067 0.015 RESID 21 (Q): C 178.806 178.806 178.590 0.216 RESID 21 (Q): CA 59.170 59.170 58.958 0.212 RESID 21 (Q): CB 28.196 28.196 28.895 -0.699 RESID 21 (Q): H 8.527 8.527 8.395 0.132 RESID 22 (Y): N 119.594 119.594 121.454 -1.860 RESID 22 (Y): HA 4.247 4.247 4.216 0.031 RESID 22 (Y): C 177.789 177.789 177.071 0.718 RESID 22 (Y): CA 61.712 61.712 60.378 1.334 RESID 22 (Y): CB 38.724 38.724 38.353 0.371 RESID 22 (Y): H 7.843 7.843 8.298 -0.455 RESID 23 (A): N 120.663 120.663 121.150 -0.487 RESID 23 (A): HA 3.857 3.857 3.704 0.153 RESID 23 (A): C 179.319 179.319 178.693 0.626 RESID 23 (A): CA 55.589 55.589 54.821 0.769 RESID 23 (A): CB 18.482 18.482 18.164 0.318 RESID 23 (A): H 8.612 8.612 8.530 0.082 RESID 24 (A): N 119.002 119.002 121.060 -2.058 RESID 24 (A): HA 3.938 3.938 4.079 -0.141 RESID 24 (A): C 178.987 178.987 178.781 0.206 RESID 24 (A): CA 54.317 54.317 54.257 0.060 RESID 24 (A): CB 17.891 17.891 18.435 -0.544 RESID 24 (A): H 8.168 8.168 7.979 0.189 RESID 25 (Q): N 115.599 115.599 116.620 -1.021 RESID 25 (Q): HA 4.004 4.004 4.043 -0.039 RESID 25 (Q): C 177.818 177.818 178.221 -0.403 RESID 25 (Q): CA 57.454 57.454 58.135 -0.681 RESID 25 (Q): CB 28.455 28.455 28.995 -0.540 RESID 25 (Q): H 7.300 7.300 7.689 -0.389 RESID 26 (Q): N 116.989 116.989 116.541 0.448 RESID 26 (Q): HA 3.704 3.704 3.887 -0.183 RESID 26 (Q): C 175.979 175.979 175.943 0.036 RESID 26 (Q): CA 56.788 56.788 56.817 -0.029 RESID 26 (Q): CB 29.080 29.080 29.703 -0.623 RESID 26 (Q): H 7.401 7.401 7.340 0.061 RESID 27 (Y): N 114.712 114.712 118.132 -3.420 RESID 27 (Y): HA 5.078 5.078 4.895 0.183 RESID 27 (Y): C 172.931 172.931 173.690 -0.759 RESID 27 (Y): CA 55.167 55.167 54.594 0.573 RESID 27 (Y): CB 39.660 39.660 38.219 1.441 RESID 27 (Y): H 7.675 7.675 8.039 -0.363 RESID 28 (P): HA 4.362 4.362 4.326 0.036 RESID 28 (P): C 179.333 179.333 177.906 1.427 RESID 28 (P): CA 64.394 64.394 64.100 0.294 RESID 28 (P): CB 31.254 31.254 32.393 -1.139 RESID 29 (G): N 110.091 110.091 112.864 -2.773 RESID 29 (G): C 173.218 173.218 174.854 -1.636 RESID 29 (G): CA 45.912 45.912 45.350 0.562 RESID 29 (G): H 8.826 8.826 8.754 0.072 RESID 30 (N): N 118.603 118.603 122.395 -3.792 RESID 30 (N): HA 4.999 4.999 4.993 0.006 RESID 30 (N): C 173.977 173.977 175.044 -1.067 RESID 30 (N): CA 51.185 51.185 51.281 -0.096 RESID 30 (N): CB 38.426 38.426 37.419 1.007 RESID 30 (N): H 7.293 7.293 7.737 -0.444 RESID 31 (Y): N 125.240 125.240 126.746 -1.506 RESID 31 (Y): HA 3.898 3.898 4.056 -0.158 RESID 31 (Y): C 177.343 177.343 176.833 0.510 RESID 31 (Y): CA 61.811 61.811 62.728 -0.917 RESID 31 (Y): CB 38.357 38.357 38.755 -0.398 RESID 31 (Y): H 8.509 8.509 7.918 0.591 RESID 32 (E): N 118.993 118.993 118.024 0.969 RESID 32 (E): HA 3.900 3.900 3.759 0.141 RESID 32 (E): C 179.549 179.549 178.757 0.792 RESID 32 (E): CA 60.112 60.112 60.024 0.088 RESID 32 (E): CB 29.168 29.168 28.891 0.277 RESID 32 (E): H 8.714 8.714 8.756 -0.042 RESID 33 (Q): N 117.037 117.037 117.995 -0.958 RESID 33 (Q): HA 3.733 3.733 3.846 -0.113 RESID 33 (Q): C 179.119 179.119 178.535 0.584 RESID 33 (Q): CA 57.702 57.702 58.530 -0.828 RESID 33 (Q): CB 27.626 27.626 27.744 -0.118 RESID 33 (Q): H 7.536 7.536 8.312 -0.776 RESID 34 (Q): N 117.723 117.723 119.568 -1.845 RESID 34 (Q): HA 3.811 3.811 3.996 -0.185 RESID 34 (Q): C 177.634 177.634 178.550 -0.916 RESID 34 (Q): CA 60.165 60.165 59.422 0.743 RESID 34 (Q): CB 27.501 27.501 28.545 -1.044 RESID 34 (Q): H 7.968 7.968 8.289 -0.321 RESID 35 (Q): N 115.293 115.293 118.759 -3.466 RESID 35 (Q): HA 3.791 3.791 3.965 -0.174 RESID 35 (Q): C 178.757 178.757 178.614 0.143 RESID 35 (Q): CA 58.610 58.610 58.409 0.201 RESID 35 (Q): CB 28.205 28.205 28.180 0.025 RESID 35 (Q): H 7.870 7.870 7.933 -0.063 RESID 36 (I): N 120.769 120.769 120.498 0.271 RESID 36 (I): HA 3.564 3.564 3.648 -0.084 RESID 36 (I): C 178.273 178.273 178.134 0.139 RESID 36 (I): CA 65.236 65.236 65.179 0.057 RESID 36 (I): CB 38.373 38.373 37.671 0.702 RESID 36 (I): H 7.503 7.503 7.982 -0.479 RESID 37 (L): N 121.056 121.056 121.607 -0.551 RESID 37 (L): HA 4.309 4.309 4.015 0.294 RESID 37 (L): C 178.348 178.348 178.197 0.151 RESID 37 (L): CA 57.734 57.734 57.965 -0.231 RESID 37 (L): CB 41.516 41.516 41.726 -0.210 RESID 37 (L): H 7.678 7.678 8.042 -0.364 RESID 38 (I): N 119.334 119.334 119.167 0.167 RESID 38 (I): HA 3.341 3.341 3.485 -0.144 RESID 38 (I): C 177.371 177.371 177.653 -0.282 RESID 38 (I): CA 67.085 67.085 65.590 1.495 RESID 38 (I): CB 38.349 38.349 37.662 0.687 RESID 38 (I): H 8.702 8.702 8.361 0.341 RESID 39 (R): N 117.798 117.798 120.032 -2.234 RESID 39 (R): HA 4.215 4.215 4.054 0.161 RESID 39 (R): C 179.555 179.555 178.588 0.967 RESID 39 (R): CA 59.459 59.459 59.081 0.378 RESID 39 (R): CB 29.752 29.752 29.680 0.072 RESID 39 (R): H 7.739 7.739 8.437 -0.698 RESID 40 (Q): N 119.432 119.432 119.279 0.153 RESID 40 (Q): HA 4.137 4.137 4.106 0.031 RESID 40 (Q): C 179.522 179.522 178.653 0.869 RESID 40 (Q): CA 59.260 59.260 58.572 0.688 RESID 40 (Q): CB 28.358 28.358 28.416 -0.058 RESID 40 (Q): H 7.811 7.811 7.617 0.194 RESID 41 (L): N 121.592 121.592 120.536 1.056 RESID 41 (L): HA 3.687 3.687 3.716 -0.029 RESID 41 (L): C 178.974 178.974 179.060 -0.086 RESID 41 (L): CA 57.963 57.963 57.692 0.271 RESID 41 (L): CB 39.852 39.852 40.918 -1.066 RESID 41 (L): H 8.648 8.648 8.096 0.552 RESID 42 (Q): N 119.054 119.054 118.587 0.467 RESID 42 (Q): HA 4.544 4.544 4.341 0.203 RESID 42 (Q): C 180.176 180.176 178.714 1.462 RESID 42 (Q): CA 59.234 59.234 59.512 -0.278 RESID 42 (Q): CB 27.920 27.920 28.823 -0.903 RESID 42 (Q): H 8.641 8.641 8.648 -0.007 RESID 43 (E): N 121.517 121.517 121.271 0.246 RESID 43 (E): HA 4.236 4.236 4.057 0.179 RESID 43 (E): C 179.721 179.721 178.982 0.739 RESID 43 (E): CA 59.667 59.667 59.699 -0.032 RESID 43 (E): CB 29.258 29.258 29.518 -0.260 RESID 43 (E): H 8.111 8.111 7.960 0.151 RESID 44 (Q): N 119.240 119.240 118.187 1.053 RESID 44 (Q): HA 4.116 4.116 4.011 0.105 RESID 44 (Q): C 179.012 179.012 178.378 0.634 RESID 44 (Q): CA 59.149 59.149 59.132 0.017 RESID 44 (Q): CB 28.854 28.854 28.744 0.111 RESID 44 (Q): H 8.372 8.372 8.302 0.070 RESID 45 (H): N 121.705 121.705 120.677 1.028 RESID 45 (H): HA 4.280 4.280 4.286 -0.006 RESID 45 (H): C 176.395 176.395 177.333 -0.938 RESID 45 (H): CA 60.359 60.359 59.124 1.235 RESID 45 (H): CB 32.325 32.325 30.587 1.738 RESID 45 (H): H 9.472 9.472 8.457 1.015 RESID 46 (Y): N 119.039 119.039 120.394 -1.355 RESID 46 (Y): HA 3.849 3.849 4.063 -0.214 RESID 46 (Y): C 176.664 176.664 177.983 -1.319 RESID 46 (Y): CA 62.251 62.251 61.854 0.397 RESID 46 (Y): CB 37.672 37.672 38.336 -0.664 RESID 46 (Y): H 8.253 8.253 8.477 -0.224 RESID 47 (Q): N 116.407 116.407 117.965 -1.558 RESID 47 (Q): HA 3.784 3.784 3.682 0.102 RESID 47 (Q): C 179.048 179.048 178.303 0.745 RESID 47 (Q): CA 58.949 58.949 59.241 -0.292 RESID 47 (Q): CB 28.181 28.181 28.478 -0.297 RESID 47 (Q): H 7.814 7.814 8.490 -0.676 RESID 48 (Q): N 119.803 119.803 119.637 0.166 RESID 48 (Q): HA 3.977 3.977 4.059 -0.082 RESID 48 (Q): C 177.741 177.741 178.139 -0.398 RESID 48 (Q): CA 58.314 58.314 58.439 -0.125 RESID 48 (Q): CB 28.328 28.328 28.329 -0.001 RESID 48 (Q): H 8.645 8.645 8.425 0.220 RESID 49 (Y): N 121.342 121.342 121.927 -0.585 RESID 49 (Y): HA 3.640 3.640 4.179 -0.539 RESID 49 (Y): C 176.021 176.021 177.574 -1.553 RESID 49 (Y): CA 62.109 62.109 61.286 0.823 RESID 49 (Y): CB 38.907 38.907 38.076 0.831 RESID 49 (Y): H 9.105 9.105 8.670 0.435 RESID 50 (M): N 115.522 115.522 118.251 -2.729 RESID 50 (M): HA 4.040 4.040 3.527 0.513 RESID 50 (M): C 179.841 179.841 178.312 1.529 RESID 50 (M): CA 56.623 56.623 58.659 -2.036 RESID 50 (M): CB 30.099 30.099 32.149 -2.050 RESID 50 (M): H 8.060 8.060 8.317 -0.257 RESID 51 (Q): N 118.942 118.942 117.992 0.950 RESID 51 (Q): HA 4.065 4.065 3.850 0.215 RESID 51 (Q): C 178.707 178.707 178.485 0.222 RESID 51 (Q): CA 58.941 58.941 59.006 -0.065 RESID 51 (Q): CB 28.489 28.489 28.505 -0.016 RESID 51 (Q): H 7.830 7.830 8.041 -0.211 RESID 52 (Q): N 119.210 119.210 119.799 -0.589 RESID 52 (Q): HA 4.057 4.057 4.075 -0.018 RESID 52 (Q): C 178.738 178.738 178.570 0.168 RESID 52 (Q): CA 58.749 58.749 58.758 -0.009 RESID 52 (Q): CB 28.403 28.403 28.918 -0.515 RESID 52 (Q): H 8.187 8.187 8.111 0.076 RESID 53 (L): N 121.233 121.233 121.188 0.045 RESID 53 (L): HA 3.841 3.841 3.882 -0.041 RESID 53 (L): C 179.191 179.191 177.950 1.241 RESID 53 (L): CA 57.745 57.745 57.563 0.182 RESID 53 (L): CB 41.866 41.866 41.226 0.640 RESID 53 (L): H 8.441 8.441 8.195 0.246 RESID 54 (Y): N 118.505 118.505 118.779 -0.274 RESID 54 (Y): HA 4.318 4.318 3.911 0.407 RESID 54 (Y): C 177.535 177.535 177.654 -0.119 RESID 54 (Y): CA 60.477 60.477 62.304 -1.827 RESID 54 (Y): CB 37.786 37.786 38.230 -0.444 RESID 54 (Y): H 7.819 7.819 8.118 -0.299 RESID 55 (Q): N 117.299 117.299 117.651 -0.352 RESID 55 (Q): HA 3.899 3.899 4.092 -0.193 RESID 55 (Q): C 179.041 179.041 178.387 0.654 RESID 55 (Q): CA 58.709 58.709 58.814 -0.105 RESID 55 (Q): CB 28.215 28.215 28.767 -0.552 RESID 55 (Q): H 7.735 7.735 7.665 0.070 RESID 56 (V): N 120.879 120.879 120.206 0.673 RESID 56 (V): HA 3.792 3.792 3.665 0.127 RESID 56 (V): C 178.262 178.262 178.154 0.108 RESID 56 (V): CA 65.942 65.942 66.304 -0.362 RESID 56 (V): CB 31.879 31.879 31.333 0.546 RESID 56 (V): H 8.014 8.014 7.629 0.385 RESID 57 (Q): N 120.513 120.513 119.276 1.237 RESID 57 (Q): HA 4.060 4.060 4.056 0.004 RESID 57 (Q): C 178.772 178.772 178.258 0.514 RESID 57 (Q): CA 58.616 58.616 58.229 0.387 RESID 57 (Q): CB 27.985 27.985 27.690 0.295 RESID 57 (Q): H 8.103 8.103 8.546 -0.443 RESID 58 (L): N 121.244 121.244 121.300 -0.056 RESID 58 (L): HA 4.005 4.005 3.991 0.014 RESID 58 (L): C 179.134 179.134 178.266 0.868 RESID 58 (L): CA 57.506 57.506 57.142 0.364 RESID 58 (L): CB 41.803 41.803 41.253 0.550 RESID 58 (L): H 8.176 8.176 7.697 0.479 RESID 59 (A): N 121.608 121.608 121.583 0.025 RESID 59 (A): HA 4.165 4.165 3.889 0.276 RESID 59 (A): C 180.497 180.497 179.895 0.602 RESID 59 (A): CA 54.582 54.582 55.300 -0.718 RESID 59 (A): CB 18.053 18.053 18.127 -0.074 RESID 59 (A): H 7.833 7.833 8.080 -0.247 RESID 60 (Q): N 118.335 118.335 117.413 0.922 RESID 60 (Q): HA 4.148 4.148 3.964 0.184 RESID 60 (Q): C 178.334 178.334 178.921 -0.587 RESID 60 (Q): CA 57.977 57.977 58.763 -0.786 RESID 60 (Q): CB 28.435 28.435 28.627 -0.192 RESID 60 (Q): H 8.081 8.081 7.871 0.210 RESID 61 (Q): N 120.206 120.206 119.303 0.903 RESID 61 (Q): HA 4.162 4.162 4.034 0.128 RESID 61 (Q): C 178.002 178.002 178.584 -0.582 RESID 61 (Q): CA 57.905 57.905 58.740 -0.835 RESID 61 (Q): CB 28.579 28.579 28.348 0.231 RESID 61 (Q): H 8.111 8.111 8.208 -0.097 RESID 62 (Q): N 118.980 118.980 119.369 -0.389 RESID 62 (Q): HA 4.129 4.129 4.038 0.091 RESID 62 (Q): C 177.624 177.624 178.256 -0.632 RESID 62 (Q): CA 57.636 57.636 58.767 -1.131 RESID 62 (Q): CB 28.636 28.636 28.498 0.138 RESID 62 (Q): H 8.203 8.203 8.624 -0.421 RESID 63 (A): N 122.712 122.712 121.610 1.102 RESID 63 (A): HA 4.206 4.206 4.144 0.062 RESID 63 (A): C 178.922 178.922 178.619 0.303 RESID 63 (A): CA 53.896 53.896 54.446 -0.550 RESID 63 (A): CB 18.459 18.459 18.220 0.239 RESID 63 (A): H 8.004 8.004 7.851 0.153 RESID 64 (A): N 120.813 120.813 120.147 0.666 RESID 64 (A): HA 4.232 4.232 4.166 0.066 RESID 64 (A): C 178.732 178.732 178.876 -0.144 RESID 64 (A): CA 53.516 53.516 53.977 -0.461 RESID 64 (A): CB 18.630 18.630 19.295 -0.665 RESID 64 (A): H 7.837 7.837 7.514 0.323 RESID 65 (L): N 119.196 119.196 119.071 0.125 RESID 65 (L): HA 4.257 4.257 4.213 0.044 RESID 65 (L): C 178.038 178.038 177.669 0.369 RESID 65 (L): CA 55.822 55.822 56.485 -0.663 RESID 65 (L): CB 42.264 42.264 42.080 0.184 RESID 65 (L): H 7.765 7.765 8.157 -0.392 RESID 66 (Q): N 119.365 119.365 116.569 2.796 RESID 66 (Q): HA 4.275 4.275 3.913 0.362 RESID 66 (Q): C 176.120 176.120 175.554 0.566 RESID 66 (Q): CA 56.067 56.067 56.592 -0.525 RESID 66 (Q): CB 29.132 29.132 26.852 2.280 RESID 66 (Q): H 7.967 7.967 8.343 -0.376 RESID 67 (K): N 121.521 121.521 114.985 6.536 RESID 67 (K): HA 4.309 4.309 3.927 0.382 RESID 67 (K): C 176.437 176.437 175.704 0.733 RESID 67 (K): CA 56.389 56.389 57.745 -1.357 RESID 67 (K): CB 33.041 33.041 31.213 1.828 RESID 67 (K): H 8.053 8.053 8.550 -0.497 RESID 68 (Q): N 121.970 121.970 116.533 5.437 RESID 68 (Q): HA 4.339 4.339 4.578 -0.239 RESID 68 (Q): C 175.120 175.120 175.148 -0.028 RESID 68 (Q): CA 56.000 56.000 54.938 1.062 RESID 68 (Q): CB 29.498 29.498 28.909 0.589 RESID 68 (Q): H 8.314 8.314 8.101 0.213 N HA C CA CB H RESID 3 (Q): 3.062 0.315 -0.894 -1.461 0.988 0.225 RESID 4 (K): 2.744 -0.003 -0.761 0.798 0.723 0.129 RESID 5 (Q): -2.034 0.033 0.240 0.407 -0.607 0.637 RESID 6 (Q): 0.634 0.022 0.692 0.257 0.572 0.023 RESID 7 (I): 0.359 -0.262 -0.205 2.174 1.072 0.911 RESID 8 (M): -1.233 -0.002 -1.337 0.311 0.709 0.595 RESID 9 (A): -2.920 -0.015 1.391 0.338 -0.178 -0.643 RESID 10 (A): -0.977 0.179 1.779 0.265 0.854 -0.150 RESID 11 (L): 2.213 0.040 -0.089 0.296 -1.246 0.366 RESID 12 (N): -1.818 0.103 1.216 -1.879 -1.654 0.209 RESID 13 (S): -1.283 0.251 -0.145 -0.721 -0.051 -0.383 RESID 14 (Q): 1.358 0.046 1.110 -0.366 0.047 -0.257 RESID 15 (T): 1.457 -0.711 -0.091 1.511 -0.535 0.473 RESID 16 (A): -1.840 0.121 1.125 0.629 0.909 -0.923 RESID 17 (V): -0.608 0.005 1.209 1.293 -0.056 -0.272 RESID 18 (Q): 0.503 -0.011 1.834 0.488 0.688 0.535 RESID 19 (F): -1.211 0.340 -0.453 -1.511 -2.200 0.160 RESID 20 (Q): 0.648 0.136 0.285 -0.203 -0.667 -0.242 RESID 21 (Q): -0.544 0.015 0.216 0.212 -0.699 0.132 RESID 22 (Y): -1.860 0.031 0.718 1.334 0.371 -0.455 RESID 23 (A): -0.487 0.153 0.626 0.769 0.318 0.082 RESID 24 (A): -2.058 -0.141 0.206 0.060 -0.544 0.189 RESID 25 (Q): -1.021 -0.039 -0.403 -0.681 -0.540 -0.389 RESID 26 (Q): 0.448 -0.183 0.036 -0.029 -0.623 0.061 RESID 27 (Y): -3.420 0.183 -0.759 0.573 1.441 -0.363 RESID 28 (P): ----- 0.036 1.427 0.294 -1.139 ----- RESID 29 (G): -2.773 ----- -1.636 0.562 ----- 0.072 RESID 30 (N): -3.792 0.006 -1.067 -0.096 1.007 -0.444 RESID 31 (Y): -1.506 -0.158 0.510 -0.917 -0.398 0.591 RESID 32 (E): 0.969 0.141 0.792 0.088 0.277 -0.042 RESID 33 (Q): -0.958 -0.113 0.584 -0.828 -0.118 -0.776 RESID 34 (Q): -1.845 -0.185 -0.916 0.743 -1.044 -0.321 RESID 35 (Q): -3.466 -0.174 0.143 0.201 0.025 -0.063 RESID 36 (I): 0.271 -0.084 0.139 0.057 0.702 -0.479 RESID 37 (L): -0.551 0.294 0.151 -0.231 -0.210 -0.364 RESID 38 (I): 0.167 -0.144 -0.282 1.495 0.687 0.341 RESID 39 (R): -2.234 0.161 0.967 0.378 0.072 -0.698 RESID 40 (Q): 0.153 0.031 0.869 0.688 -0.058 0.194 RESID 41 (L): 1.056 -0.029 -0.086 0.271 -1.066 0.552 RESID 42 (Q): 0.467 0.203 1.462 -0.278 -0.903 -0.007 RESID 43 (E): 0.246 0.179 0.739 -0.032 -0.260 0.151 RESID 44 (Q): 1.053 0.105 0.634 0.017 0.111 0.070 RESID 45 (H): 1.028 -0.006 -0.938 1.235 1.738 1.015 RESID 46 (Y): -1.355 -0.214 -1.319 0.397 -0.664 -0.224 RESID 47 (Q): -1.558 0.102 0.745 -0.292 -0.297 -0.676 RESID 48 (Q): 0.166 -0.082 -0.398 -0.125 -0.001 0.220 RESID 49 (Y): -0.585 -0.539 -1.553 0.823 0.831 0.435 RESID 50 (M): -2.729 0.513 1.529 -2.036 -2.050 -0.257 RESID 51 (Q): 0.950 0.215 0.222 -0.065 -0.016 -0.211 RESID 52 (Q): -0.589 -0.018 0.168 -0.009 -0.515 0.076 RESID 53 (L): 0.045 -0.041 1.241 0.182 0.640 0.246 RESID 54 (Y): -0.274 0.407 -0.119 -1.827 -0.444 -0.299 RESID 55 (Q): -0.352 -0.193 0.654 -0.105 -0.552 0.070 RESID 56 (V): 0.673 0.127 0.108 -0.362 0.546 0.385 RESID 57 (Q): 1.237 0.004 0.514 0.387 0.295 -0.443 RESID 58 (L): -0.056 0.014 0.868 0.364 0.550 0.479 RESID 59 (A): 0.025 0.276 0.602 -0.718 -0.074 -0.247 RESID 60 (Q): 0.922 0.184 -0.587 -0.786 -0.192 0.210 RESID 61 (Q): 0.903 0.128 -0.582 -0.835 0.231 -0.097 RESID 62 (Q): -0.389 0.091 -0.632 -1.131 0.138 -0.421 RESID 63 (A): 1.102 0.062 0.303 -0.550 0.239 0.153 RESID 64 (A): 0.666 0.066 -0.144 -0.461 -0.665 0.323 RESID 65 (L): 0.125 0.044 0.369 -0.663 0.184 -0.392 RESID 66 (Q): 2.796 0.362 0.566 -0.525 2.280 -0.376 RESID 67 (K): 6.536 0.382 0.733 -1.357 1.828 -0.497 RESID 68 (Q): 5.437 -0.239 -0.028 1.062 0.589 0.213 DATA CS_STAT_INFO N RMS: 1.853 ppm Count: 65 Average Difference: 0.122 +/- 1.863 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 68 Average Difference: -0.047 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 67 Average Difference: -0.204 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 0.826 ppm Count: 67 Average Difference: 0.000 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 0.837 ppm Count: 66 Average Difference: -0.026 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 65 Average Difference: 0.014 +/- 0.410 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.009 0.438 RESID 2 (Q): C 176.144 176.144 176.690 -0.546 RESID 2 (Q): CA 56.209 56.209 56.990 -0.781 RESID 2 (Q): CB 29.459 29.459 27.409 2.050 RESID 3 (Q): N 122.052 122.052 119.560 2.492 RESID 3 (Q): HA 4.323 4.323 3.983 0.340 RESID 3 (Q): C 176.988 176.988 177.633 -0.645 RESID 3 (Q): CA 57.403 57.403 58.397 -0.994 RESID 3 (Q): CB 29.239 29.239 28.226 1.013 RESID 3 (Q): H 8.780 8.780 8.628 0.152 RESID 4 (K): N 121.855 121.855 119.373 2.482 RESID 4 (K): HA 4.004 4.004 3.973 0.031 RESID 4 (K): C 177.638 177.638 178.659 -1.021 RESID 4 (K): CA 60.239 60.239 59.475 0.764 RESID 4 (K): CB 32.699 32.699 31.923 0.776 RESID 4 (K): H 8.528 8.528 8.436 0.092 RESID 5 (Q): N 116.397 116.397 117.600 -1.203 RESID 5 (Q): HA 3.941 3.941 3.905 0.036 RESID 5 (Q): C 178.761 178.761 178.311 0.450 RESID 5 (Q): CA 59.349 59.349 59.033 0.316 RESID 5 (Q): CB 27.950 27.950 28.485 -0.535 RESID 5 (Q): H 8.223 8.223 8.007 0.216 RESID 6 (Q): N 119.262 119.262 118.945 0.317 RESID 6 (Q): HA 4.128 4.128 4.116 0.012 RESID 6 (Q): C 179.018 179.018 178.325 0.693 RESID 6 (Q): CA 59.089 59.089 58.437 0.652 RESID 6 (Q): CB 28.710 28.710 27.973 0.737 RESID 6 (Q): H 7.848 7.848 7.777 0.071 RESID 7 (I): N 121.296 121.296 121.946 -0.650 RESID 7 (I): HA 3.583 3.583 3.829 -0.246 RESID 7 (I): C 177.833 177.833 178.164 -0.331 RESID 7 (I): CA 65.129 65.129 63.356 1.773 RESID 7 (I): CB 38.206 38.206 37.085 1.121 RESID 7 (I): H 8.095 8.095 7.340 0.755 RESID 8 (M): N 117.603 117.603 118.874 -1.271 RESID 8 (M): HA 3.985 3.985 4.013 -0.028 RESID 8 (M): C 177.355 177.355 178.773 -1.418 RESID 8 (M): CA 59.932 59.932 59.643 0.289 RESID 8 (M): CB 32.721 32.721 32.061 0.660 RESID 8 (M): H 8.672 8.672 8.232 0.440 RESID 9 (A): N 118.774 118.774 121.700 -2.926 RESID 9 (A): HA 4.046 4.046 4.017 0.029 RESID 9 (A): C 180.546 180.546 179.295 1.251 RESID 9 (A): CA 55.385 55.385 55.167 0.217 RESID 9 (A): CB 17.898 17.898 17.899 -0.001 RESID 9 (A): H 7.795 7.795 8.459 -0.664 RESID 10 (A): N 120.854 120.854 121.533 -0.679 RESID 10 (A): HA 4.205 4.205 4.075 0.130 RESID 10 (A): C 181.200 181.200 179.602 1.598 RESID 10 (A): CA 55.012 55.012 54.872 0.140 RESID 10 (A): CB 19.261 19.261 18.247 1.014 RESID 10 (A): H 7.438 7.438 7.745 -0.307 RESID 11 (L): N 120.775 120.775 118.678 2.097 RESID 11 (L): HA 3.748 3.748 3.727 0.021 RESID 11 (L): C 179.041 179.041 179.175 -0.134 RESID 11 (L): CA 58.346 58.346 58.005 0.341 RESID 11 (L): CB 39.977 39.977 41.181 -1.204 RESID 11 (L): H 8.757 8.757 8.506 0.251 RESID 12 (N): N 116.313 116.313 117.782 -1.469 RESID 12 (N): HA 4.564 4.564 4.485 0.079 RESID 12 (N): C 178.900 178.900 177.077 1.823 RESID 12 (N): CA 54.065 54.065 56.357 -2.292 RESID 12 (N): CB 36.993 36.993 38.670 -1.677 RESID 12 (N): H 8.850 8.850 8.476 0.374 RESID 13 (S): N 114.747 114.747 115.603 -0.856 RESID 13 (S): HA 4.370 4.370 4.173 0.197 RESID 13 (S): C 176.515 176.515 177.080 -0.565 RESID 13 (S): CA 61.141 61.141 61.197 -0.056 RESID 13 (S): CB 63.044 63.044 63.254 -0.210 RESID 13 (S): H 7.672 7.672 7.888 -0.216 RESID 14 (Q): N 119.954 119.954 119.040 0.914 RESID 14 (Q): HA 4.218 4.218 4.210 0.008 RESID 14 (Q): C 178.208 178.208 176.661 1.547 RESID 14 (Q): CA 57.749 57.749 58.048 -0.299 RESID 14 (Q): CB 28.700 28.700 28.751 -0.051 RESID 14 (Q): H 7.573 7.573 7.928 -0.355 RESID 15 (T): N 107.493 107.493 107.627 -0.134 RESID 15 (T): HA 3.899 3.899 4.341 -0.442 RESID 15 (T): C 174.683 174.683 174.484 0.199 RESID 15 (T): CA 61.551 61.551 60.320 1.231 RESID 15 (T): CB 69.226 69.226 69.189 0.037 RESID 15 (T): H 7.741 7.741 7.213 0.528 RESID 16 (A): N 124.034 124.034 126.025 -1.991 RESID 16 (A): HA 4.135 4.135 4.018 0.117 RESID 16 (A): C 179.899 179.899 178.663 1.236 RESID 16 (A): CA 56.207 56.207 55.935 0.272 RESID 16 (A): CB 18.724 18.724 18.080 0.644 RESID 16 (A): H 6.873 6.873 7.237 -0.364 RESID 17 (V): N 117.150 117.150 118.189 -1.039 RESID 17 (V): HA 3.714 3.714 3.764 -0.050 RESID 17 (V): C 178.537 178.537 177.324 1.213 RESID 17 (V): CA 66.508 66.508 64.944 1.564 RESID 17 (V): CB 31.693 31.693 31.202 0.491 RESID 17 (V): H 8.162 8.162 8.450 -0.288 RESID 18 (Q): N 119.489 119.489 119.743 -0.254 RESID 18 (Q): HA 4.057 4.057 4.023 0.034 RESID 18 (Q): C 180.429 180.429 178.805 1.624 RESID 18 (Q): CA 59.699 59.699 59.492 0.207 RESID 18 (Q): CB 29.186 29.186 28.425 0.761 RESID 18 (Q): H 8.451 8.451 7.834 0.617 RESID 19 (F): N 117.940 117.940 118.706 -0.766 RESID 19 (F): HA 4.830 4.830 4.423 0.407 RESID 19 (F): C 177.858 177.858 178.364 -0.506 RESID 19 (F): CA 57.029 57.029 58.713 -1.684 RESID 19 (F): CB 35.905 35.905 38.107 -2.202 RESID 19 (F): H 8.924 8.924 8.701 0.223 RESID 20 (Q): N 120.297 120.297 119.374 0.923 RESID 20 (Q): HA 4.106 4.106 4.087 0.019 RESID 20 (Q): C 178.986 178.986 178.731 0.255 RESID 20 (Q): CA 59.563 59.563 59.481 0.082 RESID 20 (Q): CB 27.895 27.895 28.612 -0.717 RESID 20 (Q): H 8.264 8.264 8.105 0.159 RESID 21 (Q): N 118.595 118.595 119.041 -0.446 RESID 21 (Q): HA 4.082 4.082 4.091 -0.009 RESID 21 (Q): C 178.806 178.806 178.597 0.209 RESID 21 (Q): CA 59.170 59.170 58.785 0.385 RESID 21 (Q): CB 28.196 28.196 28.602 -0.406 RESID 21 (Q): H 8.527 8.527 8.498 0.029 RESID 22 (Y): N 119.594 119.594 120.957 -1.363 RESID 22 (Y): HA 4.247 4.247 4.158 0.089 RESID 22 (Y): C 177.789 177.789 176.970 0.819 RESID 22 (Y): CA 61.712 61.712 60.777 0.935 RESID 22 (Y): CB 38.724 38.724 38.355 0.368 RESID 22 (Y): H 7.843 7.843 8.171 -0.328 RESID 23 (A): N 120.663 120.663 121.434 -0.771 RESID 23 (A): HA 3.857 3.857 3.818 0.039 RESID 23 (A): C 179.319 179.319 178.783 0.536 RESID 23 (A): CA 55.589 55.589 54.944 0.645 RESID 23 (A): CB 18.482 18.482 18.185 0.297 RESID 23 (A): H 8.612 8.612 8.599 0.013 RESID 24 (A): N 119.002 119.002 120.976 -1.974 RESID 24 (A): HA 3.938 3.938 4.109 -0.171 RESID 24 (A): C 178.987 178.987 178.803 0.184 RESID 24 (A): CA 54.317 54.317 54.430 -0.113 RESID 24 (A): CB 17.891 17.891 18.841 -0.950 RESID 24 (A): H 8.168 8.168 8.104 0.064 RESID 25 (Q): N 115.599 115.599 115.932 -0.333 RESID 25 (Q): HA 4.004 4.004 4.071 -0.067 RESID 25 (Q): C 177.818 177.818 177.868 -0.050 RESID 25 (Q): CA 57.454 57.454 57.722 -0.268 RESID 25 (Q): CB 28.455 28.455 28.760 -0.305 RESID 25 (Q): H 7.300 7.300 7.596 -0.296 RESID 26 (Q): N 116.989 116.989 117.543 -0.554 RESID 26 (Q): HA 3.704 3.704 3.866 -0.162 RESID 26 (Q): C 175.979 175.979 175.697 0.282 RESID 26 (Q): CA 56.788 56.788 56.737 0.051 RESID 26 (Q): CB 29.080 29.080 29.625 -0.545 RESID 26 (Q): H 7.401 7.401 7.484 -0.083 RESID 27 (Y): N 114.712 114.712 117.968 -3.256 RESID 27 (Y): HA 5.078 5.078 4.885 0.193 RESID 27 (Y): C 172.931 172.931 173.699 -0.768 RESID 27 (Y): CA 55.167 55.167 54.638 0.529 RESID 27 (Y): CB 39.660 39.660 38.335 1.325 RESID 27 (Y): H 7.675 7.675 8.012 -0.337 RESID 28 (P): HA 4.362 4.362 4.385 -0.023 RESID 28 (P): C 179.333 179.333 178.231 1.102 RESID 28 (P): CA 64.394 64.394 63.601 0.793 RESID 28 (P): CB 31.254 31.254 32.335 -1.081 RESID 29 (G): N 110.091 110.091 112.641 -2.550 RESID 29 (G): C 173.218 173.218 174.543 -1.325 RESID 29 (G): CA 45.912 45.912 45.793 0.119 RESID 29 (G): H 8.826 8.826 8.788 0.038 RESID 30 (N): N 118.603 118.603 121.454 -2.851 RESID 30 (N): HA 4.999 4.999 4.940 0.059 RESID 30 (N): C 173.977 173.977 175.149 -1.172 RESID 30 (N): CA 51.185 51.185 51.778 -0.593 RESID 30 (N): CB 38.426 38.426 37.347 1.079 RESID 30 (N): H 7.293 7.293 7.548 -0.255 RESID 31 (Y): N 125.240 125.240 126.946 -1.706 RESID 31 (Y): HA 3.898 3.898 4.072 -0.174 RESID 31 (Y): C 177.343 177.343 176.908 0.435 RESID 31 (Y): CA 61.811 61.811 62.535 -0.723 RESID 31 (Y): CB 38.357 38.357 38.727 -0.370 RESID 31 (Y): H 8.509 8.509 7.924 0.585 RESID 32 (E): N 118.993 118.993 117.978 1.015 RESID 32 (E): HA 3.900 3.900 3.713 0.187 RESID 32 (E): C 179.549 179.549 178.742 0.807 RESID 32 (E): CA 60.112 60.112 60.038 0.075 RESID 32 (E): CB 29.168 29.168 28.850 0.318 RESID 32 (E): H 8.714 8.714 8.749 -0.035 RESID 33 (Q): N 117.037 117.037 118.040 -1.003 RESID 33 (Q): HA 3.733 3.733 3.842 -0.109 RESID 33 (Q): C 179.119 179.119 178.529 0.590 RESID 33 (Q): CA 57.702 57.702 58.528 -0.826 RESID 33 (Q): CB 27.626 27.626 27.767 -0.141 RESID 33 (Q): H 7.536 7.536 8.311 -0.775 RESID 34 (Q): N 117.723 117.723 119.636 -1.913 RESID 34 (Q): HA 3.811 3.811 4.004 -0.193 RESID 34 (Q): C 177.634 177.634 178.527 -0.893 RESID 34 (Q): CA 60.165 60.165 59.423 0.742 RESID 34 (Q): CB 27.501 27.501 28.536 -1.035 RESID 34 (Q): H 7.968 7.968 8.328 -0.360 RESID 35 (Q): N 115.293 115.293 118.802 -3.509 RESID 35 (Q): HA 3.791 3.791 3.972 -0.181 RESID 35 (Q): C 178.757 178.757 178.603 0.154 RESID 35 (Q): CA 58.610 58.610 58.343 0.267 RESID 35 (Q): CB 28.205 28.205 28.135 0.070 RESID 35 (Q): H 7.870 7.870 7.916 -0.046 RESID 36 (I): N 120.769 120.769 120.571 0.198 RESID 36 (I): HA 3.564 3.564 3.656 -0.092 RESID 36 (I): C 178.273 178.273 178.214 0.059 RESID 36 (I): CA 65.236 65.236 65.147 0.089 RESID 36 (I): CB 38.373 38.373 37.681 0.692 RESID 36 (I): H 7.503 7.503 8.063 -0.560 RESID 37 (L): N 121.056 121.056 121.574 -0.518 RESID 37 (L): HA 4.309 4.309 4.042 0.267 RESID 37 (L): C 178.348 178.348 178.175 0.173 RESID 37 (L): CA 57.734 57.734 57.830 -0.096 RESID 37 (L): CB 41.516 41.516 41.733 -0.217 RESID 37 (L): H 7.678 7.678 8.003 -0.325 RESID 38 (I): N 119.334 119.334 119.141 0.193 RESID 38 (I): HA 3.341 3.341 3.472 -0.131 RESID 38 (I): C 177.371 177.371 177.687 -0.316 RESID 38 (I): CA 67.085 67.085 65.555 1.530 RESID 38 (I): CB 38.349 38.349 37.699 0.650 RESID 38 (I): H 8.702 8.702 8.395 0.307 RESID 39 (R): N 117.798 117.798 119.676 -1.878 RESID 39 (R): HA 4.215 4.215 4.314 -0.099 RESID 39 (R): C 179.555 179.555 178.568 0.987 RESID 39 (R): CA 59.459 59.459 59.047 0.412 RESID 39 (R): CB 29.752 29.752 29.561 0.191 RESID 39 (R): H 7.739 7.739 8.452 -0.713 RESID 40 (Q): N 119.432 119.432 119.400 0.032 RESID 40 (Q): HA 4.137 4.137 4.066 0.071 RESID 40 (Q): C 179.522 179.522 178.460 1.062 RESID 40 (Q): CA 59.260 59.260 58.789 0.471 RESID 40 (Q): CB 28.358 28.358 28.663 -0.305 RESID 40 (Q): H 7.811 7.811 7.464 0.347 RESID 41 (L): N 121.592 121.592 119.991 1.601 RESID 41 (L): HA 3.687 3.687 3.677 0.010 RESID 41 (L): C 178.974 178.974 178.936 0.038 RESID 41 (L): CA 57.963 57.963 57.544 0.419 RESID 41 (L): CB 39.852 39.852 40.776 -0.924 RESID 41 (L): H 8.648 8.648 7.628 1.020 RESID 42 (Q): N 119.054 119.054 118.282 0.772 RESID 42 (Q): HA 4.544 4.544 4.255 0.289 RESID 42 (Q): C 180.176 180.176 178.721 1.455 RESID 42 (Q): CA 59.234 59.234 59.482 -0.248 RESID 42 (Q): CB 27.920 27.920 28.692 -0.772 RESID 42 (Q): H 8.641 8.641 8.432 0.209 RESID 43 (E): N 121.517 121.517 120.921 0.596 RESID 43 (E): HA 4.236 4.236 4.058 0.178 RESID 43 (E): C 179.721 179.721 178.970 0.751 RESID 43 (E): CA 59.667 59.667 59.488 0.179 RESID 43 (E): CB 29.258 29.258 29.513 -0.255 RESID 43 (E): H 8.111 8.111 7.749 0.362 RESID 44 (Q): N 119.240 119.240 118.769 0.471 RESID 44 (Q): HA 4.116 4.116 4.243 -0.127 RESID 44 (Q): C 179.012 179.012 178.478 0.534 RESID 44 (Q): CA 59.149 59.149 58.911 0.238 RESID 44 (Q): CB 28.854 28.854 28.818 0.036 RESID 44 (Q): H 8.372 8.372 8.042 0.330 RESID 45 (H): N 121.705 121.705 120.412 1.293 RESID 45 (H): HA 4.280 4.280 4.277 0.003 RESID 45 (H): C 176.395 176.395 177.349 -0.954 RESID 45 (H): CA 60.359 60.359 59.039 1.319 RESID 45 (H): CB 32.325 32.325 30.532 1.793 RESID 45 (H): H 9.472 9.472 8.366 1.106 RESID 46 (Y): N 119.039 119.039 120.177 -1.138 RESID 46 (Y): HA 3.849 3.849 4.101 -0.252 RESID 46 (Y): C 176.664 176.664 177.900 -1.236 RESID 46 (Y): CA 62.251 62.251 61.804 0.447 RESID 46 (Y): CB 37.672 37.672 38.381 -0.709 RESID 46 (Y): H 8.253 8.253 7.976 0.277 RESID 47 (Q): N 116.407 116.407 118.273 -1.866 RESID 47 (Q): HA 3.784 3.784 3.721 0.063 RESID 47 (Q): C 179.048 179.048 178.309 0.739 RESID 47 (Q): CA 58.949 58.949 59.279 -0.330 RESID 47 (Q): CB 28.181 28.181 28.502 -0.321 RESID 47 (Q): H 7.814 7.814 8.353 -0.539 RESID 48 (Q): N 119.803 119.803 119.738 0.065 RESID 48 (Q): HA 3.977 3.977 4.106 -0.129 RESID 48 (Q): C 177.741 177.741 178.209 -0.468 RESID 48 (Q): CA 58.314 58.314 58.373 -0.059 RESID 48 (Q): CB 28.328 28.328 28.496 -0.168 RESID 48 (Q): H 8.645 8.645 8.452 0.193 RESID 49 (Y): N 121.342 121.342 121.442 -0.100 RESID 49 (Y): HA 3.640 3.640 4.149 -0.509 RESID 49 (Y): C 176.021 176.021 177.548 -1.527 RESID 49 (Y): CA 62.109 62.109 61.288 0.821 RESID 49 (Y): CB 38.907 38.907 38.176 0.731 RESID 49 (Y): H 9.105 9.105 8.288 0.817 RESID 50 (M): N 115.522 115.522 118.525 -3.003 RESID 50 (M): HA 4.040 4.040 3.547 0.493 RESID 50 (M): C 179.841 179.841 178.070 1.771 RESID 50 (M): CA 56.623 56.623 58.321 -1.698 RESID 50 (M): CB 30.099 30.099 32.127 -2.028 RESID 50 (M): H 8.060 8.060 8.301 -0.241 RESID 51 (Q): N 118.942 118.942 118.733 0.209 RESID 51 (Q): HA 4.065 4.065 3.842 0.223 RESID 51 (Q): C 178.707 178.707 178.319 0.388 RESID 51 (Q): CA 58.941 58.941 59.209 -0.268 RESID 51 (Q): CB 28.489 28.489 28.624 -0.135 RESID 51 (Q): H 7.830 7.830 8.021 -0.191 RESID 52 (Q): N 119.210 119.210 119.615 -0.405 RESID 52 (Q): HA 4.057 4.057 4.090 -0.033 RESID 52 (Q): C 178.738 178.738 178.563 0.175 RESID 52 (Q): CA 58.749 58.749 58.022 0.727 RESID 52 (Q): CB 28.403 28.403 28.500 -0.097 RESID 52 (Q): H 8.187 8.187 8.167 0.020 RESID 53 (L): N 121.233 121.233 121.419 -0.186 RESID 53 (L): HA 3.841 3.841 3.886 -0.045 RESID 53 (L): C 179.191 179.191 177.971 1.220 RESID 53 (L): CA 57.745 57.745 57.759 -0.014 RESID 53 (L): CB 41.866 41.866 41.227 0.639 RESID 53 (L): H 8.441 8.441 8.164 0.277 RESID 54 (Y): N 118.505 118.505 119.060 -0.555 RESID 54 (Y): HA 4.318 4.318 3.924 0.394 RESID 54 (Y): C 177.535 177.535 177.605 -0.070 RESID 54 (Y): CA 60.477 60.477 62.421 -1.944 RESID 54 (Y): CB 37.786 37.786 38.237 -0.451 RESID 54 (Y): H 7.819 7.819 8.050 -0.231 RESID 55 (Q): N 117.299 117.299 117.645 -0.346 RESID 55 (Q): HA 3.899 3.899 4.080 -0.181 RESID 55 (Q): C 179.041 179.041 178.347 0.694 RESID 55 (Q): CA 58.709 58.709 58.849 -0.140 RESID 55 (Q): CB 28.215 28.215 28.585 -0.370 RESID 55 (Q): H 7.735 7.735 7.712 0.023 RESID 56 (V): N 120.879 120.879 120.476 0.403 RESID 56 (V): HA 3.792 3.792 3.561 0.231 RESID 56 (V): C 178.262 178.262 177.813 0.449 RESID 56 (V): CA 65.942 65.942 66.443 -0.501 RESID 56 (V): CB 31.879 31.879 31.736 0.143 RESID 56 (V): H 8.014 8.014 7.702 0.312 RESID 57 (Q): N 120.513 120.513 118.770 1.743 RESID 57 (Q): HA 4.060 4.060 4.018 0.042 RESID 57 (Q): C 178.772 178.772 178.256 0.516 RESID 57 (Q): CA 58.616 58.616 58.269 0.347 RESID 57 (Q): CB 27.985 27.985 27.954 0.031 RESID 57 (Q): H 8.103 8.103 8.220 -0.117 RESID 58 (L): N 121.244 121.244 122.193 -0.949 RESID 58 (L): HA 4.005 4.005 4.321 -0.316 RESID 58 (L): C 179.134 179.134 178.299 0.835 RESID 58 (L): CA 57.506 57.506 56.952 0.554 RESID 58 (L): CB 41.803 41.803 41.493 0.310 RESID 58 (L): H 8.176 8.176 7.803 0.373 RESID 59 (A): N 121.608 121.608 121.090 0.518 RESID 59 (A): HA 4.165 4.165 3.907 0.258 RESID 59 (A): C 180.497 180.497 179.960 0.537 RESID 59 (A): CA 54.582 54.582 55.193 -0.611 RESID 59 (A): CB 18.053 18.053 18.104 -0.051 RESID 59 (A): H 7.833 7.833 7.990 -0.157 RESID 60 (Q): N 118.335 118.335 117.559 0.776 RESID 60 (Q): HA 4.148 4.148 3.966 0.182 RESID 60 (Q): C 178.334 178.334 178.770 -0.436 RESID 60 (Q): CA 57.977 57.977 58.675 -0.698 RESID 60 (Q): CB 28.435 28.435 28.705 -0.270 RESID 60 (Q): H 8.081 8.081 7.681 0.400 RESID 61 (Q): N 120.206 120.206 119.730 0.476 RESID 61 (Q): HA 4.162 4.162 3.993 0.169 RESID 61 (Q): C 178.002 178.002 178.742 -0.740 RESID 61 (Q): CA 57.905 57.905 58.855 -0.950 RESID 61 (Q): CB 28.579 28.579 28.605 -0.025 RESID 61 (Q): H 8.111 8.111 7.904 0.207 RESID 62 (Q): N 118.980 118.980 118.323 0.657 RESID 62 (Q): HA 4.129 4.129 4.021 0.108 RESID 62 (Q): C 177.624 177.624 178.239 -0.615 RESID 62 (Q): CA 57.636 57.636 58.568 -0.931 RESID 62 (Q): CB 28.636 28.636 28.251 0.385 RESID 62 (Q): H 8.203 8.203 8.653 -0.450 RESID 63 (A): N 122.712 122.712 121.760 0.952 RESID 63 (A): HA 4.206 4.206 4.168 0.038 RESID 63 (A): C 178.922 178.922 178.859 0.063 RESID 63 (A): CA 53.896 53.896 54.331 -0.435 RESID 63 (A): CB 18.459 18.459 18.092 0.367 RESID 63 (A): H 8.004 8.004 7.725 0.279 RESID 64 (A): N 120.813 120.813 120.599 0.214 RESID 64 (A): HA 4.232 4.232 4.151 0.081 RESID 64 (A): C 178.732 178.732 178.406 0.326 RESID 64 (A): CA 53.516 53.516 54.279 -0.763 RESID 64 (A): CB 18.630 18.630 19.160 -0.530 RESID 64 (A): H 7.837 7.837 7.688 0.149 RESID 65 (L): N 119.196 119.196 118.282 0.914 RESID 65 (L): HA 4.257 4.257 4.357 -0.100 RESID 65 (L): C 178.038 178.038 177.538 0.500 RESID 65 (L): CA 55.822 55.822 55.903 -0.081 RESID 65 (L): CB 42.264 42.264 42.002 0.262 RESID 65 (L): H 7.765 7.765 7.239 0.526 RESID 66 (Q): N 119.365 119.365 115.900 3.465 RESID 66 (Q): HA 4.275 4.275 3.924 0.351 RESID 66 (Q): C 176.120 176.120 175.620 0.500 RESID 66 (Q): CA 56.067 56.067 57.118 -1.051 RESID 66 (Q): CB 29.132 29.132 26.128 3.004 RESID 66 (Q): H 7.967 7.967 8.391 -0.424 RESID 67 (K): N 121.521 121.521 117.960 3.561 RESID 67 (K): HA 4.309 4.309 4.369 -0.060 RESID 67 (K): C 176.437 176.437 175.558 0.879 RESID 67 (K): CA 56.389 56.389 56.213 0.176 RESID 67 (K): CB 33.041 33.041 33.116 -0.075 RESID 67 (K): H 8.053 8.053 8.198 -0.145 RESID 68 (Q): N 121.970 121.970 119.180 2.790 RESID 68 (Q): HA 4.339 4.339 4.432 -0.093 RESID 68 (Q): C 175.120 175.120 175.543 -0.423 RESID 68 (Q): CA 56.000 56.000 55.798 0.202 RESID 68 (Q): CB 29.498 29.498 28.564 0.934 RESID 68 (Q): H 8.314 8.314 8.086 0.228 N HA C CA CB H RESID 3 (Q): 2.492 0.340 -0.645 -0.994 1.013 0.152 RESID 4 (K): 2.482 0.031 -1.021 0.764 0.776 0.092 RESID 5 (Q): -1.203 0.036 0.450 0.316 -0.535 0.216 RESID 6 (Q): 0.317 0.012 0.693 0.652 0.737 0.071 RESID 7 (I): -0.650 -0.246 -0.331 1.773 1.121 0.755 RESID 8 (M): -1.271 -0.028 -1.418 0.289 0.660 0.440 RESID 9 (A): -2.926 0.029 1.251 0.217 -0.001 -0.664 RESID 10 (A): -0.679 0.130 1.598 0.140 1.014 -0.307 RESID 11 (L): 2.097 0.021 -0.134 0.341 -1.204 0.251 RESID 12 (N): -1.469 0.079 1.823 -2.292 -1.677 0.374 RESID 13 (S): -0.856 0.197 -0.565 -0.056 -0.210 -0.216 RESID 14 (Q): 0.914 0.008 1.547 -0.299 -0.051 -0.355 RESID 15 (T): -0.134 -0.442 0.199 1.231 0.037 0.528 RESID 16 (A): -1.991 0.117 1.236 0.272 0.644 -0.364 RESID 17 (V): -1.039 -0.050 1.213 1.564 0.491 -0.288 RESID 18 (Q): -0.254 0.034 1.624 0.207 0.761 0.617 RESID 19 (F): -0.766 0.407 -0.506 -1.684 -2.202 0.223 RESID 20 (Q): 0.923 0.019 0.255 0.082 -0.717 0.159 RESID 21 (Q): -0.446 -0.009 0.209 0.385 -0.406 0.029 RESID 22 (Y): -1.363 0.089 0.819 0.935 0.368 -0.328 RESID 23 (A): -0.771 0.039 0.536 0.645 0.297 0.013 RESID 24 (A): -1.974 -0.171 0.184 -0.113 -0.950 0.064 RESID 25 (Q): -0.333 -0.067 -0.050 -0.268 -0.305 -0.296 RESID 26 (Q): -0.554 -0.162 0.282 0.051 -0.545 -0.083 RESID 27 (Y): -3.256 0.193 -0.768 0.529 1.325 -0.337 RESID 28 (P): ----- -0.023 1.102 0.793 -1.081 ----- RESID 29 (G): -2.550 ----- -1.325 0.119 ----- 0.038 RESID 30 (N): -2.851 0.059 -1.172 -0.593 1.079 -0.255 RESID 31 (Y): -1.706 -0.174 0.435 -0.723 -0.370 0.585 RESID 32 (E): 1.015 0.187 0.807 0.075 0.318 -0.035 RESID 33 (Q): -1.003 -0.109 0.590 -0.826 -0.141 -0.775 RESID 34 (Q): -1.913 -0.193 -0.893 0.742 -1.035 -0.360 RESID 35 (Q): -3.509 -0.181 0.154 0.267 0.070 -0.046 RESID 36 (I): 0.198 -0.092 0.059 0.089 0.692 -0.560 RESID 37 (L): -0.518 0.267 0.173 -0.096 -0.217 -0.325 RESID 38 (I): 0.193 -0.131 -0.316 1.530 0.650 0.307 RESID 39 (R): -1.878 -0.099 0.987 0.412 0.191 -0.713 RESID 40 (Q): 0.032 0.071 1.062 0.471 -0.305 0.347 RESID 41 (L): 1.601 0.010 0.038 0.419 -0.924 1.020 RESID 42 (Q): 0.772 0.289 1.455 -0.248 -0.772 0.209 RESID 43 (E): 0.596 0.178 0.751 0.179 -0.255 0.362 RESID 44 (Q): 0.471 -0.127 0.534 0.238 0.036 0.330 RESID 45 (H): 1.293 0.003 -0.954 1.319 1.793 1.106 RESID 46 (Y): -1.138 -0.252 -1.236 0.447 -0.709 0.277 RESID 47 (Q): -1.866 0.063 0.739 -0.330 -0.321 -0.539 RESID 48 (Q): 0.065 -0.129 -0.468 -0.059 -0.168 0.193 RESID 49 (Y): -0.100 -0.509 -1.527 0.821 0.731 0.817 RESID 50 (M): -3.003 0.493 1.771 -1.698 -2.028 -0.241 RESID 51 (Q): 0.209 0.223 0.388 -0.268 -0.135 -0.191 RESID 52 (Q): -0.405 -0.033 0.175 0.727 -0.097 0.020 RESID 53 (L): -0.186 -0.045 1.220 -0.014 0.639 0.277 RESID 54 (Y): -0.555 0.394 -0.070 -1.944 -0.451 -0.231 RESID 55 (Q): -0.346 -0.181 0.694 -0.140 -0.370 0.023 RESID 56 (V): 0.403 0.231 0.449 -0.501 0.143 0.312 RESID 57 (Q): 1.743 0.042 0.516 0.347 0.031 -0.117 RESID 58 (L): -0.949 -0.316 0.835 0.554 0.310 0.373 RESID 59 (A): 0.518 0.258 0.537 -0.611 -0.051 -0.157 RESID 60 (Q): 0.776 0.182 -0.436 -0.698 -0.270 0.400 RESID 61 (Q): 0.476 0.169 -0.740 -0.950 -0.025 0.207 RESID 62 (Q): 0.657 0.108 -0.615 -0.931 0.385 -0.450 RESID 63 (A): 0.952 0.038 0.063 -0.435 0.367 0.279 RESID 64 (A): 0.214 0.081 0.326 -0.763 -0.530 0.149 RESID 65 (L): 0.914 -0.100 0.500 -0.081 0.262 0.526 RESID 66 (Q): 3.465 0.351 0.500 -1.051 3.004 -0.424 RESID 67 (K): 3.561 -0.060 0.879 0.176 -0.075 -0.145 RESID 68 (Q): 2.790 -0.093 -0.423 0.202 0.934 0.228 DATA CS_STAT_INFO N RMS: 1.551 ppm Count: 65 Average Difference: 0.220 +/- 1.548 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 68 Average Difference: -0.037 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 67 Average Difference: -0.231 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.786 ppm Count: 67 Average Difference: -0.013 +/- 0.792 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 66 Average Difference: -0.058 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 65 Average Difference: -0.055 +/- 0.401 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.317 0.130 RESID 2 (Q): C 176.144 176.144 177.676 -1.532 RESID 2 (Q): CA 56.209 56.209 58.575 -2.366 RESID 2 (Q): CB 29.459 29.459 28.381 1.078 RESID 3 (Q): N 122.052 122.052 117.660 4.392 RESID 3 (Q): HA 4.323 4.323 4.127 0.196 RESID 3 (Q): C 176.988 176.988 178.069 -1.081 RESID 3 (Q): CA 57.403 57.403 58.566 -1.163 RESID 3 (Q): CB 29.239 29.239 27.966 1.272 RESID 3 (Q): H 8.780 8.780 8.694 0.086 RESID 4 (K): N 121.855 121.855 120.247 1.608 RESID 4 (K): HA 4.004 4.004 4.194 -0.190 RESID 4 (K): C 177.638 177.638 178.499 -0.861 RESID 4 (K): CA 60.239 60.239 58.767 1.472 RESID 4 (K): CB 32.699 32.699 32.314 0.385 RESID 4 (K): H 8.528 8.528 7.646 0.882 RESID 5 (Q): N 116.397 116.397 119.193 -2.796 RESID 5 (Q): HA 3.941 3.941 3.838 0.103 RESID 5 (Q): C 178.761 178.761 178.599 0.162 RESID 5 (Q): CA 59.349 59.349 59.171 0.178 RESID 5 (Q): CB 27.950 27.950 28.629 -0.679 RESID 5 (Q): H 8.223 8.223 7.671 0.552 RESID 6 (Q): N 119.262 119.262 118.434 0.828 RESID 6 (Q): HA 4.128 4.128 4.085 0.043 RESID 6 (Q): C 179.018 179.018 178.292 0.726 RESID 6 (Q): CA 59.089 59.089 58.885 0.205 RESID 6 (Q): CB 28.710 28.710 28.204 0.506 RESID 6 (Q): H 7.848 7.848 7.975 -0.127 RESID 7 (I): N 121.296 121.296 120.889 0.407 RESID 7 (I): HA 3.583 3.583 3.840 -0.257 RESID 7 (I): C 177.833 177.833 178.131 -0.298 RESID 7 (I): CA 65.129 65.129 62.824 2.305 RESID 7 (I): CB 38.206 38.206 37.096 1.110 RESID 7 (I): H 8.095 8.095 7.211 0.884 RESID 8 (M): N 117.603 117.603 119.003 -1.400 RESID 8 (M): HA 3.985 3.985 4.023 -0.038 RESID 8 (M): C 177.355 177.355 178.836 -1.481 RESID 8 (M): CA 59.932 59.932 59.811 0.121 RESID 8 (M): CB 32.721 32.721 31.970 0.752 RESID 8 (M): H 8.672 8.672 8.131 0.541 RESID 9 (A): N 118.774 118.774 121.499 -2.725 RESID 9 (A): HA 4.046 4.046 4.017 0.029 RESID 9 (A): C 180.546 180.546 179.133 1.413 RESID 9 (A): CA 55.385 55.385 55.106 0.279 RESID 9 (A): CB 17.898 17.898 18.030 -0.132 RESID 9 (A): H 7.795 7.795 7.935 -0.140 RESID 10 (A): N 120.854 120.854 121.972 -1.118 RESID 10 (A): HA 4.205 4.205 4.071 0.134 RESID 10 (A): C 181.200 181.200 179.462 1.738 RESID 10 (A): CA 55.012 55.012 54.688 0.324 RESID 10 (A): CB 19.261 19.261 18.438 0.823 RESID 10 (A): H 7.438 7.438 7.615 -0.177 RESID 11 (L): N 120.775 120.775 119.001 1.774 RESID 11 (L): HA 3.748 3.748 3.859 -0.111 RESID 11 (L): C 179.041 179.041 179.277 -0.236 RESID 11 (L): CA 58.346 58.346 57.768 0.578 RESID 11 (L): CB 39.977 39.977 41.372 -1.395 RESID 11 (L): H 8.757 8.757 8.488 0.269 RESID 12 (N): N 116.313 116.313 117.170 -0.857 RESID 12 (N): HA 4.564 4.564 4.540 0.024 RESID 12 (N): C 178.900 178.900 177.500 1.400 RESID 12 (N): CA 54.065 54.065 55.572 -1.507 RESID 12 (N): CB 36.993 36.993 38.723 -1.730 RESID 12 (N): H 8.850 8.850 8.513 0.337 RESID 13 (S): N 114.747 114.747 115.620 -0.873 RESID 13 (S): HA 4.370 4.370 4.176 0.194 RESID 13 (S): C 176.515 176.515 176.561 -0.046 RESID 13 (S): CA 61.141 61.141 61.746 -0.605 RESID 13 (S): CB 63.044 63.044 63.110 -0.066 RESID 13 (S): H 7.672 7.672 7.914 -0.242 RESID 14 (Q): N 119.954 119.954 119.227 0.727 RESID 14 (Q): HA 4.218 4.218 4.173 0.045 RESID 14 (Q): C 178.208 178.208 177.325 0.883 RESID 14 (Q): CA 57.749 57.749 58.388 -0.639 RESID 14 (Q): CB 28.700 28.700 28.768 -0.068 RESID 14 (Q): H 7.573 7.573 7.783 -0.210 RESID 15 (T): N 107.493 107.493 108.500 -1.007 RESID 15 (T): HA 3.899 3.899 4.475 -0.576 RESID 15 (T): C 174.683 174.683 174.350 0.333 RESID 15 (T): CA 61.551 61.551 60.421 1.130 RESID 15 (T): CB 69.226 69.226 69.010 0.216 RESID 15 (T): H 7.741 7.741 7.686 0.055 RESID 16 (A): N 124.034 124.034 125.530 -1.496 RESID 16 (A): HA 4.135 4.135 3.994 0.141 RESID 16 (A): C 179.899 179.899 179.003 0.896 RESID 16 (A): CA 56.207 56.207 55.909 0.298 RESID 16 (A): CB 18.724 18.724 18.039 0.685 RESID 16 (A): H 6.873 6.873 7.122 -0.249 RESID 17 (V): N 117.150 117.150 118.034 -0.884 RESID 17 (V): HA 3.714 3.714 3.802 -0.088 RESID 17 (V): C 178.537 178.537 177.509 1.028 RESID 17 (V): CA 66.508 66.508 65.128 1.380 RESID 17 (V): CB 31.693 31.693 31.322 0.371 RESID 17 (V): H 8.162 8.162 8.203 -0.041 RESID 18 (Q): N 119.489 119.489 119.505 -0.016 RESID 18 (Q): HA 4.057 4.057 4.047 0.010 RESID 18 (Q): C 180.429 180.429 179.076 1.353 RESID 18 (Q): CA 59.699 59.699 59.245 0.454 RESID 18 (Q): CB 29.186 29.186 28.446 0.740 RESID 18 (Q): H 8.451 8.451 8.097 0.354 RESID 19 (F): N 117.940 117.940 118.980 -1.040 RESID 19 (F): HA 4.830 4.830 4.552 0.278 RESID 19 (F): C 177.858 177.858 178.124 -0.266 RESID 19 (F): CA 57.029 57.029 58.295 -1.266 RESID 19 (F): CB 35.905 35.905 38.246 -2.341 RESID 19 (F): H 8.924 8.924 8.630 0.294 RESID 20 (Q): N 120.297 120.297 119.647 0.650 RESID 20 (Q): HA 4.106 4.106 4.064 0.042 RESID 20 (Q): C 178.986 178.986 178.779 0.207 RESID 20 (Q): CA 59.563 59.563 59.659 -0.096 RESID 20 (Q): CB 27.895 27.895 28.627 -0.732 RESID 20 (Q): H 8.264 8.264 8.245 0.019 RESID 21 (Q): N 118.595 118.595 118.261 0.334 RESID 21 (Q): HA 4.082 4.082 4.116 -0.034 RESID 21 (Q): C 178.806 178.806 178.555 0.251 RESID 21 (Q): CA 59.170 59.170 58.714 0.456 RESID 21 (Q): CB 28.196 28.196 28.619 -0.423 RESID 21 (Q): H 8.527 8.527 8.381 0.146 RESID 22 (Y): N 119.594 119.594 122.153 -2.559 RESID 22 (Y): HA 4.247 4.247 4.315 -0.068 RESID 22 (Y): C 177.789 177.789 177.296 0.493 RESID 22 (Y): CA 61.712 61.712 60.251 1.461 RESID 22 (Y): CB 38.724 38.724 38.324 0.400 RESID 22 (Y): H 7.843 7.843 7.834 0.009 RESID 23 (A): N 120.663 120.663 121.376 -0.713 RESID 23 (A): HA 3.857 3.857 3.736 0.121 RESID 23 (A): C 179.319 179.319 178.785 0.534 RESID 23 (A): CA 55.589 55.589 54.924 0.665 RESID 23 (A): CB 18.482 18.482 18.181 0.301 RESID 23 (A): H 8.612 8.612 8.657 -0.045 RESID 24 (A): N 119.002 119.002 120.834 -1.832 RESID 24 (A): HA 3.938 3.938 4.106 -0.168 RESID 24 (A): C 178.987 178.987 178.798 0.189 RESID 24 (A): CA 54.317 54.317 54.182 0.135 RESID 24 (A): CB 17.891 17.891 18.443 -0.552 RESID 24 (A): H 8.168 8.168 8.017 0.151 RESID 25 (Q): N 115.599 115.599 116.704 -1.105 RESID 25 (Q): HA 4.004 4.004 4.046 -0.042 RESID 25 (Q): C 177.818 177.818 178.119 -0.301 RESID 25 (Q): CA 57.454 57.454 58.157 -0.703 RESID 25 (Q): CB 28.455 28.455 28.975 -0.520 RESID 25 (Q): H 7.300 7.300 7.670 -0.370 RESID 26 (Q): N 116.989 116.989 116.447 0.542 RESID 26 (Q): HA 3.704 3.704 3.901 -0.197 RESID 26 (Q): C 175.979 175.979 175.929 0.050 RESID 26 (Q): CA 56.788 56.788 56.917 -0.129 RESID 26 (Q): CB 29.080 29.080 30.000 -0.920 RESID 26 (Q): H 7.401 7.401 7.363 0.038 RESID 27 (Y): N 114.712 114.712 117.164 -2.452 RESID 27 (Y): HA 5.078 5.078 4.910 0.168 RESID 27 (Y): C 172.931 172.931 173.435 -0.504 RESID 27 (Y): CA 55.167 55.167 54.590 0.577 RESID 27 (Y): CB 39.660 39.660 38.462 1.198 RESID 27 (Y): H 7.675 7.675 8.042 -0.367 RESID 28 (P): HA 4.362 4.362 4.423 -0.061 RESID 28 (P): C 179.333 179.333 178.021 1.312 RESID 28 (P): CA 64.394 64.394 64.165 0.229 RESID 28 (P): CB 31.254 31.254 31.764 -0.510 RESID 29 (G): N 110.091 110.091 112.925 -2.834 RESID 29 (G): C 173.218 173.218 174.707 -1.489 RESID 29 (G): CA 45.912 45.912 45.270 0.642 RESID 29 (G): H 8.826 8.826 8.825 0.001 RESID 30 (N): N 118.603 118.603 122.404 -3.801 RESID 30 (N): HA 4.999 4.999 4.910 0.089 RESID 30 (N): C 173.977 173.977 175.743 -1.766 RESID 30 (N): CA 51.185 51.185 51.008 0.177 RESID 30 (N): CB 38.426 38.426 38.094 0.332 RESID 30 (N): H 7.293 7.293 7.727 -0.434 RESID 31 (Y): N 125.240 125.240 121.217 4.023 RESID 31 (Y): HA 3.898 3.898 4.371 -0.473 RESID 31 (Y): C 177.343 177.343 176.967 0.376 RESID 31 (Y): CA 61.811 61.811 60.440 1.371 RESID 31 (Y): CB 38.357 38.357 37.688 0.669 RESID 31 (Y): H 8.509 8.509 7.941 0.568 RESID 32 (E): N 118.993 118.993 118.593 0.400 RESID 32 (E): HA 3.900 3.900 3.857 0.043 RESID 32 (E): C 179.549 179.549 178.790 0.759 RESID 32 (E): CA 60.112 60.112 58.867 1.245 RESID 32 (E): CB 29.168 29.168 27.974 1.194 RESID 32 (E): H 8.714 8.714 7.630 1.084 RESID 33 (Q): N 117.037 117.037 119.220 -2.183 RESID 33 (Q): HA 3.733 3.733 3.841 -0.108 RESID 33 (Q): C 179.119 179.119 178.548 0.571 RESID 33 (Q): CA 57.702 57.702 57.974 -0.272 RESID 33 (Q): CB 27.626 27.626 27.570 0.056 RESID 33 (Q): H 7.536 7.536 7.532 0.004 RESID 34 (Q): N 117.723 117.723 119.701 -1.978 RESID 34 (Q): HA 3.811 3.811 4.034 -0.223 RESID 34 (Q): C 177.634 177.634 178.613 -0.979 RESID 34 (Q): CA 60.165 60.165 59.468 0.697 RESID 34 (Q): CB 27.501 27.501 28.575 -1.074 RESID 34 (Q): H 7.968 7.968 8.228 -0.260 RESID 35 (Q): N 115.293 115.293 118.981 -3.688 RESID 35 (Q): HA 3.791 3.791 4.119 -0.328 RESID 35 (Q): C 178.757 178.757 178.641 0.116 RESID 35 (Q): CA 58.610 58.610 58.544 0.066 RESID 35 (Q): CB 28.205 28.205 28.462 -0.257 RESID 35 (Q): H 7.870 7.870 7.954 -0.084 RESID 36 (I): N 120.769 120.769 120.661 0.108 RESID 36 (I): HA 3.564 3.564 3.651 -0.087 RESID 36 (I): C 178.273 178.273 178.168 0.105 RESID 36 (I): CA 65.236 65.236 65.250 -0.014 RESID 36 (I): CB 38.373 38.373 37.654 0.719 RESID 36 (I): H 7.503 7.503 8.115 -0.612 RESID 37 (L): N 121.056 121.056 121.172 -0.116 RESID 37 (L): HA 4.309 4.309 4.048 0.261 RESID 37 (L): C 178.348 178.348 178.256 0.092 RESID 37 (L): CA 57.734 57.734 57.863 -0.129 RESID 37 (L): CB 41.516 41.516 41.752 -0.236 RESID 37 (L): H 7.678 7.678 7.877 -0.199 RESID 38 (I): N 119.334 119.334 119.895 -0.561 RESID 38 (I): HA 3.341 3.341 3.468 -0.127 RESID 38 (I): C 177.371 177.371 177.929 -0.558 RESID 38 (I): CA 67.085 67.085 65.706 1.379 RESID 38 (I): CB 38.349 38.349 37.611 0.738 RESID 38 (I): H 8.702 8.702 8.243 0.459 RESID 39 (R): N 117.798 117.798 119.765 -1.967 RESID 39 (R): HA 4.215 4.215 4.236 -0.021 RESID 39 (R): C 179.555 179.555 179.408 0.147 RESID 39 (R): CA 59.459 59.459 59.843 -0.383 RESID 39 (R): CB 29.752 29.752 29.975 -0.223 RESID 39 (R): H 7.739 7.739 8.475 -0.736 RESID 40 (Q): N 119.432 119.432 118.800 0.632 RESID 40 (Q): HA 4.137 4.137 4.064 0.073 RESID 40 (Q): C 179.522 179.522 178.583 0.939 RESID 40 (Q): CA 59.260 59.260 58.877 0.383 RESID 40 (Q): CB 28.358 28.358 28.658 -0.300 RESID 40 (Q): H 7.811 7.811 7.651 0.160 RESID 41 (L): N 121.592 121.592 120.680 0.912 RESID 41 (L): HA 3.687 3.687 3.799 -0.112 RESID 41 (L): C 178.974 178.974 178.946 0.028 RESID 41 (L): CA 57.963 57.963 57.670 0.292 RESID 41 (L): CB 39.852 39.852 40.889 -1.037 RESID 41 (L): H 8.648 8.648 8.027 0.621 RESID 42 (Q): N 119.054 119.054 118.496 0.558 RESID 42 (Q): HA 4.544 4.544 4.287 0.257 RESID 42 (Q): C 180.176 180.176 178.752 1.424 RESID 42 (Q): CA 59.234 59.234 59.470 -0.236 RESID 42 (Q): CB 27.920 27.920 28.717 -0.797 RESID 42 (Q): H 8.641 8.641 8.652 -0.011 RESID 43 (E): N 121.517 121.517 121.183 0.334 RESID 43 (E): HA 4.236 4.236 4.060 0.176 RESID 43 (E): C 179.721 179.721 179.025 0.696 RESID 43 (E): CA 59.667 59.667 59.506 0.161 RESID 43 (E): CB 29.258 29.258 29.532 -0.274 RESID 43 (E): H 8.111 8.111 7.823 0.288 RESID 44 (Q): N 119.240 119.240 118.550 0.690 RESID 44 (Q): HA 4.116 4.116 4.295 -0.179 RESID 44 (Q): C 179.012 179.012 178.429 0.583 RESID 44 (Q): CA 59.149 59.149 58.830 0.319 RESID 44 (Q): CB 28.854 28.854 28.931 -0.077 RESID 44 (Q): H 8.372 8.372 8.447 -0.075 RESID 45 (H): N 121.705 121.705 120.832 0.873 RESID 45 (H): HA 4.280 4.280 4.280 0.000 RESID 45 (H): C 176.395 176.395 177.100 -0.705 RESID 45 (H): CA 60.359 60.359 59.200 1.159 RESID 45 (H): CB 32.325 32.325 30.543 1.782 RESID 45 (H): H 9.472 9.472 8.324 1.148 RESID 46 (Y): N 119.039 119.039 120.218 -1.179 RESID 46 (Y): HA 3.849 3.849 3.985 -0.136 RESID 46 (Y): C 176.664 176.664 177.975 -1.311 RESID 46 (Y): CA 62.251 62.251 62.090 0.161 RESID 46 (Y): CB 37.672 37.672 38.404 -0.732 RESID 46 (Y): H 8.253 8.253 8.129 0.124 RESID 47 (Q): N 116.407 116.407 117.842 -1.435 RESID 47 (Q): HA 3.784 3.784 3.883 -0.099 RESID 47 (Q): C 179.048 179.048 178.489 0.559 RESID 47 (Q): CA 58.949 58.949 59.242 -0.293 RESID 47 (Q): CB 28.181 28.181 28.533 -0.352 RESID 47 (Q): H 7.814 7.814 8.197 -0.383 RESID 48 (Q): N 119.803 119.803 119.759 0.044 RESID 48 (Q): HA 3.977 3.977 4.095 -0.118 RESID 48 (Q): C 177.741 177.741 178.149 -0.408 RESID 48 (Q): CA 58.314 58.314 58.290 0.024 RESID 48 (Q): CB 28.328 28.328 28.398 -0.070 RESID 48 (Q): H 8.645 8.645 8.384 0.261 RESID 49 (Y): N 121.342 121.342 121.991 -0.649 RESID 49 (Y): HA 3.640 3.640 4.083 -0.443 RESID 49 (Y): C 176.021 176.021 177.552 -1.531 RESID 49 (Y): CA 62.109 62.109 61.667 0.442 RESID 49 (Y): CB 38.907 38.907 38.184 0.723 RESID 49 (Y): H 9.105 9.105 8.693 0.412 RESID 50 (M): N 115.522 115.522 117.984 -2.462 RESID 50 (M): HA 4.040 4.040 3.649 0.391 RESID 50 (M): C 179.841 179.841 178.326 1.515 RESID 50 (M): CA 56.623 56.623 56.760 -0.137 RESID 50 (M): CB 30.099 30.099 31.638 -1.539 RESID 50 (M): H 8.060 8.060 8.393 -0.333 RESID 51 (Q): N 118.942 118.942 118.387 0.555 RESID 51 (Q): HA 4.065 4.065 3.888 0.177 RESID 51 (Q): C 178.707 178.707 178.340 0.367 RESID 51 (Q): CA 58.941 58.941 58.987 -0.046 RESID 51 (Q): CB 28.489 28.489 28.490 -0.001 RESID 51 (Q): H 7.830 7.830 7.793 0.037 RESID 52 (Q): N 119.210 119.210 120.622 -1.412 RESID 52 (Q): HA 4.057 4.057 4.276 -0.219 RESID 52 (Q): C 178.738 178.738 178.621 0.117 RESID 52 (Q): CA 58.749 58.749 58.281 0.468 RESID 52 (Q): CB 28.403 28.403 28.477 -0.074 RESID 52 (Q): H 8.187 8.187 8.290 -0.103 RESID 53 (L): N 121.233 121.233 121.216 0.017 RESID 53 (L): HA 3.841 3.841 3.865 -0.024 RESID 53 (L): C 179.191 179.191 178.056 1.135 RESID 53 (L): CA 57.745 57.745 57.752 -0.007 RESID 53 (L): CB 41.866 41.866 41.218 0.648 RESID 53 (L): H 8.441 8.441 8.159 0.282 RESID 54 (Y): N 118.505 118.505 119.444 -0.939 RESID 54 (Y): HA 4.318 4.318 3.912 0.406 RESID 54 (Y): C 177.535 177.535 177.637 -0.102 RESID 54 (Y): CA 60.477 60.477 62.291 -1.815 RESID 54 (Y): CB 37.786 37.786 38.532 -0.746 RESID 54 (Y): H 7.819 7.819 8.246 -0.427 RESID 55 (Q): N 117.299 117.299 118.161 -0.862 RESID 55 (Q): HA 3.899 3.899 4.014 -0.115 RESID 55 (Q): C 179.041 179.041 178.507 0.534 RESID 55 (Q): CA 58.709 58.709 58.921 -0.212 RESID 55 (Q): CB 28.215 28.215 28.668 -0.453 RESID 55 (Q): H 7.735 7.735 8.016 -0.281 RESID 56 (V): N 120.879 120.879 120.374 0.505 RESID 56 (V): HA 3.792 3.792 3.540 0.252 RESID 56 (V): C 178.262 178.262 177.751 0.511 RESID 56 (V): CA 65.942 65.942 66.482 -0.540 RESID 56 (V): CB 31.879 31.879 31.715 0.164 RESID 56 (V): H 8.014 8.014 7.738 0.276 RESID 57 (Q): N 120.513 120.513 119.096 1.417 RESID 57 (Q): HA 4.060 4.060 3.989 0.071 RESID 57 (Q): C 178.772 178.772 178.146 0.626 RESID 57 (Q): CA 58.616 58.616 58.234 0.382 RESID 57 (Q): CB 27.985 27.985 27.834 0.152 RESID 57 (Q): H 8.103 8.103 7.838 0.265 RESID 58 (L): N 121.244 121.244 121.169 0.075 RESID 58 (L): HA 4.005 4.005 3.868 0.137 RESID 58 (L): C 179.134 179.134 177.956 1.178 RESID 58 (L): CA 57.506 57.506 57.589 -0.083 RESID 58 (L): CB 41.803 41.803 41.727 0.076 RESID 58 (L): H 8.176 8.176 8.091 0.085 RESID 59 (A): N 121.608 121.608 120.979 0.629 RESID 59 (A): HA 4.165 4.165 3.874 0.291 RESID 59 (A): C 180.497 180.497 179.795 0.702 RESID 59 (A): CA 54.582 54.582 55.166 -0.584 RESID 59 (A): CB 18.053 18.053 18.033 0.020 RESID 59 (A): H 7.833 7.833 7.971 -0.138 RESID 60 (Q): N 118.335 118.335 117.838 0.497 RESID 60 (Q): HA 4.148 4.148 3.937 0.211 RESID 60 (Q): C 178.334 178.334 178.550 -0.216 RESID 60 (Q): CA 57.977 57.977 58.625 -0.648 RESID 60 (Q): CB 28.435 28.435 28.640 -0.205 RESID 60 (Q): H 8.081 8.081 7.729 0.352 RESID 61 (Q): N 120.206 120.206 120.001 0.205 RESID 61 (Q): HA 4.162 4.162 4.026 0.136 RESID 61 (Q): C 178.002 178.002 178.548 -0.546 RESID 61 (Q): CA 57.905 57.905 58.694 -0.789 RESID 61 (Q): CB 28.579 28.579 28.215 0.364 RESID 61 (Q): H 8.111 8.111 7.875 0.236 RESID 62 (Q): N 118.980 118.980 118.651 0.329 RESID 62 (Q): HA 4.129 4.129 4.040 0.089 RESID 62 (Q): C 177.624 177.624 178.250 -0.626 RESID 62 (Q): CA 57.636 57.636 58.464 -0.827 RESID 62 (Q): CB 28.636 28.636 28.415 0.221 RESID 62 (Q): H 8.203 8.203 8.566 -0.363 RESID 63 (A): N 122.712 122.712 121.908 0.804 RESID 63 (A): HA 4.206 4.206 4.133 0.073 RESID 63 (A): C 178.922 178.922 179.086 -0.164 RESID 63 (A): CA 53.896 53.896 54.403 -0.507 RESID 63 (A): CB 18.459 18.459 18.191 0.268 RESID 63 (A): H 8.004 8.004 7.823 0.181 RESID 64 (A): N 120.813 120.813 120.808 0.005 RESID 64 (A): HA 4.232 4.232 4.109 0.123 RESID 64 (A): C 178.732 178.732 178.967 -0.235 RESID 64 (A): CA 53.516 53.516 54.109 -0.593 RESID 64 (A): CB 18.630 18.630 19.068 -0.438 RESID 64 (A): H 7.837 7.837 7.748 0.089 RESID 65 (L): N 119.196 119.196 119.718 -0.522 RESID 65 (L): HA 4.257 4.257 4.177 0.080 RESID 65 (L): C 178.038 178.038 178.149 -0.111 RESID 65 (L): CA 55.822 55.822 56.693 -0.871 RESID 65 (L): CB 42.264 42.264 41.826 0.438 RESID 65 (L): H 7.765 7.765 7.917 -0.152 RESID 66 (Q): N 119.365 119.365 115.406 3.959 RESID 66 (Q): HA 4.275 4.275 3.921 0.354 RESID 66 (Q): C 176.120 176.120 175.584 0.536 RESID 66 (Q): CA 56.067 56.067 57.227 -1.160 RESID 66 (Q): CB 29.132 29.132 26.720 2.412 RESID 66 (Q): H 7.967 7.967 8.195 -0.228 RESID 67 (K): N 121.521 121.521 117.602 3.919 RESID 67 (K): HA 4.309 4.309 4.371 -0.062 RESID 67 (K): C 176.437 176.437 175.443 0.994 RESID 67 (K): CA 56.389 56.389 56.207 0.182 RESID 67 (K): CB 33.041 33.041 32.892 0.150 RESID 67 (K): H 8.053 8.053 8.072 -0.019 RESID 68 (Q): N 121.970 121.970 120.399 1.571 RESID 68 (Q): HA 4.339 4.339 4.244 0.095 RESID 68 (Q): C 175.120 175.120 176.180 -1.060 RESID 68 (Q): CA 56.000 56.000 56.277 -0.277 RESID 68 (Q): CB 29.498 29.498 27.324 2.174 RESID 68 (Q): H 8.314 8.314 8.234 0.080 N HA C CA CB H RESID 3 (Q): 4.392 0.196 -1.081 -1.163 1.272 0.086 RESID 4 (K): 1.608 -0.190 -0.861 1.472 0.385 0.882 RESID 5 (Q): -2.796 0.103 0.162 0.178 -0.679 0.552 RESID 6 (Q): 0.828 0.043 0.726 0.205 0.506 -0.127 RESID 7 (I): 0.407 -0.257 -0.298 2.305 1.110 0.884 RESID 8 (M): -1.400 -0.038 -1.481 0.121 0.752 0.541 RESID 9 (A): -2.725 0.029 1.413 0.279 -0.132 -0.140 RESID 10 (A): -1.118 0.134 1.738 0.324 0.823 -0.177 RESID 11 (L): 1.774 -0.111 -0.236 0.578 -1.395 0.269 RESID 12 (N): -0.857 0.024 1.400 -1.507 -1.730 0.337 RESID 13 (S): -0.873 0.194 -0.046 -0.605 -0.066 -0.242 RESID 14 (Q): 0.727 0.045 0.883 -0.639 -0.068 -0.210 RESID 15 (T): -1.007 -0.576 0.333 1.130 0.216 0.055 RESID 16 (A): -1.496 0.141 0.896 0.298 0.685 -0.249 RESID 17 (V): -0.884 -0.088 1.028 1.380 0.371 -0.041 RESID 18 (Q): -0.016 0.010 1.353 0.454 0.740 0.354 RESID 19 (F): -1.040 0.278 -0.266 -1.266 -2.341 0.294 RESID 20 (Q): 0.650 0.042 0.207 -0.096 -0.732 0.019 RESID 21 (Q): 0.334 -0.034 0.251 0.456 -0.423 0.146 RESID 22 (Y): -2.559 -0.068 0.493 1.461 0.400 0.009 RESID 23 (A): -0.713 0.121 0.534 0.665 0.301 -0.045 RESID 24 (A): -1.832 -0.168 0.189 0.135 -0.552 0.151 RESID 25 (Q): -1.105 -0.042 -0.301 -0.703 -0.520 -0.370 RESID 26 (Q): 0.542 -0.197 0.050 -0.129 -0.920 0.038 RESID 27 (Y): -2.452 0.168 -0.504 0.577 1.198 -0.367 RESID 28 (P): ----- -0.061 1.312 0.229 -0.510 ----- RESID 29 (G): -2.834 ----- -1.489 0.642 ----- 0.001 RESID 30 (N): -3.801 0.089 -1.766 0.177 0.332 -0.434 RESID 31 (Y): 4.023 -0.473 0.376 1.371 0.669 0.568 RESID 32 (E): 0.400 0.043 0.759 1.245 1.194 1.084 RESID 33 (Q): -2.183 -0.108 0.571 -0.272 0.056 0.004 RESID 34 (Q): -1.978 -0.223 -0.979 0.697 -1.074 -0.260 RESID 35 (Q): -3.688 -0.328 0.116 0.066 -0.257 -0.084 RESID 36 (I): 0.108 -0.087 0.105 -0.014 0.719 -0.612 RESID 37 (L): -0.116 0.261 0.092 -0.129 -0.236 -0.199 RESID 38 (I): -0.561 -0.127 -0.558 1.379 0.738 0.459 RESID 39 (R): -1.967 -0.021 0.147 -0.383 -0.223 -0.736 RESID 40 (Q): 0.632 0.073 0.939 0.383 -0.300 0.160 RESID 41 (L): 0.912 -0.112 0.028 0.292 -1.037 0.621 RESID 42 (Q): 0.558 0.257 1.424 -0.236 -0.797 -0.011 RESID 43 (E): 0.334 0.176 0.696 0.161 -0.274 0.288 RESID 44 (Q): 0.690 -0.179 0.583 0.319 -0.077 -0.075 RESID 45 (H): 0.873 0.000 -0.705 1.159 1.782 1.148 RESID 46 (Y): -1.179 -0.136 -1.311 0.161 -0.732 0.124 RESID 47 (Q): -1.435 -0.099 0.559 -0.293 -0.352 -0.383 RESID 48 (Q): 0.044 -0.118 -0.408 0.024 -0.070 0.261 RESID 49 (Y): -0.649 -0.443 -1.531 0.442 0.723 0.412 RESID 50 (M): -2.462 0.391 1.515 -0.137 -1.539 -0.333 RESID 51 (Q): 0.555 0.177 0.367 -0.046 -0.001 0.037 RESID 52 (Q): -1.412 -0.219 0.117 0.468 -0.074 -0.103 RESID 53 (L): 0.017 -0.024 1.135 -0.007 0.648 0.282 RESID 54 (Y): -0.939 0.406 -0.102 -1.815 -0.746 -0.427 RESID 55 (Q): -0.862 -0.115 0.534 -0.212 -0.453 -0.281 RESID 56 (V): 0.505 0.252 0.511 -0.540 0.164 0.276 RESID 57 (Q): 1.417 0.071 0.626 0.382 0.152 0.265 RESID 58 (L): 0.075 0.137 1.178 -0.083 0.076 0.085 RESID 59 (A): 0.629 0.291 0.702 -0.584 0.020 -0.138 RESID 60 (Q): 0.497 0.211 -0.216 -0.648 -0.205 0.352 RESID 61 (Q): 0.205 0.136 -0.546 -0.789 0.364 0.236 RESID 62 (Q): 0.329 0.089 -0.626 -0.827 0.221 -0.363 RESID 63 (A): 0.804 0.073 -0.164 -0.507 0.268 0.181 RESID 64 (A): 0.005 0.123 -0.235 -0.593 -0.438 0.089 RESID 65 (L): -0.522 0.080 -0.111 -0.871 0.438 -0.152 RESID 66 (Q): 3.959 0.354 0.536 -1.160 2.412 -0.228 RESID 67 (K): 3.919 -0.062 0.994 0.182 0.150 -0.019 RESID 68 (Q): 1.571 0.095 -1.060 -0.277 2.174 0.080 DATA CS_STAT_INFO N RMS: 1.707 ppm Count: 65 Average Difference: 0.233 +/- 1.705 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 68 Average Difference: -0.021 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 67 Average Difference: -0.137 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 0.814 ppm Count: 67 Average Difference: -0.043 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 66 Average Difference: -0.063 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 65 Average Difference: -0.074 +/- 0.374 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 3.999 0.448 RESID 2 (Q): C 176.144 176.144 176.132 0.012 RESID 2 (Q): CA 56.209 56.209 56.990 -0.781 RESID 2 (Q): CB 29.459 29.459 27.358 2.101 RESID 3 (Q): N 122.052 122.052 119.416 2.636 RESID 3 (Q): HA 4.323 4.323 3.932 0.391 RESID 3 (Q): C 176.988 176.988 178.159 -1.171 RESID 3 (Q): CA 57.403 57.403 58.596 -1.193 RESID 3 (Q): CB 29.239 29.239 28.364 0.875 RESID 3 (Q): H 8.780 8.780 8.601 0.179 RESID 4 (K): N 121.855 121.855 118.926 2.929 RESID 4 (K): HA 4.004 4.004 4.074 -0.070 RESID 4 (K): C 177.638 177.638 178.809 -1.171 RESID 4 (K): CA 60.239 60.239 59.491 0.748 RESID 4 (K): CB 32.699 32.699 31.908 0.791 RESID 4 (K): H 8.528 8.528 8.278 0.250 RESID 5 (Q): N 116.397 116.397 118.231 -1.834 RESID 5 (Q): HA 3.941 3.941 3.987 -0.046 RESID 5 (Q): C 178.761 178.761 178.515 0.246 RESID 5 (Q): CA 59.349 59.349 58.890 0.459 RESID 5 (Q): CB 27.950 27.950 28.157 -0.207 RESID 5 (Q): H 8.223 8.223 7.648 0.575 RESID 6 (Q): N 119.262 119.262 118.840 0.422 RESID 6 (Q): HA 4.128 4.128 4.097 0.031 RESID 6 (Q): C 179.018 179.018 178.496 0.522 RESID 6 (Q): CA 59.089 59.089 58.697 0.392 RESID 6 (Q): CB 28.710 28.710 28.160 0.550 RESID 6 (Q): H 7.848 7.848 7.879 -0.031 RESID 7 (I): N 121.296 121.296 121.347 -0.051 RESID 7 (I): HA 3.583 3.583 3.838 -0.255 RESID 7 (I): C 177.833 177.833 178.131 -0.298 RESID 7 (I): CA 65.129 65.129 62.990 2.139 RESID 7 (I): CB 38.206 38.206 37.114 1.092 RESID 7 (I): H 8.095 8.095 7.380 0.715 RESID 8 (M): N 117.603 117.603 119.021 -1.418 RESID 8 (M): HA 3.985 3.985 4.086 -0.101 RESID 8 (M): C 177.355 177.355 178.596 -1.241 RESID 8 (M): CA 59.932 59.932 59.597 0.335 RESID 8 (M): CB 32.721 32.721 32.075 0.645 RESID 8 (M): H 8.672 8.672 8.380 0.292 RESID 9 (A): N 118.774 118.774 121.528 -2.754 RESID 9 (A): HA 4.046 4.046 4.017 0.029 RESID 9 (A): C 180.546 180.546 179.356 1.190 RESID 9 (A): CA 55.385 55.385 55.183 0.202 RESID 9 (A): CB 17.898 17.898 17.944 -0.046 RESID 9 (A): H 7.795 7.795 8.455 -0.660 RESID 10 (A): N 120.854 120.854 121.453 -0.599 RESID 10 (A): HA 4.205 4.205 4.072 0.133 RESID 10 (A): C 181.200 181.200 179.591 1.609 RESID 10 (A): CA 55.012 55.012 54.861 0.151 RESID 10 (A): CB 19.261 19.261 18.244 1.017 RESID 10 (A): H 7.438 7.438 7.557 -0.119 RESID 11 (L): N 120.775 120.775 118.772 2.003 RESID 11 (L): HA 3.748 3.748 3.749 -0.001 RESID 11 (L): C 179.041 179.041 179.340 -0.299 RESID 11 (L): CA 58.346 58.346 57.949 0.397 RESID 11 (L): CB 39.977 39.977 41.176 -1.199 RESID 11 (L): H 8.757 8.757 8.607 0.150 RESID 12 (N): N 116.313 116.313 117.087 -0.774 RESID 12 (N): HA 4.564 4.564 4.677 -0.113 RESID 12 (N): C 178.900 178.900 176.637 2.263 RESID 12 (N): CA 54.065 54.065 55.636 -1.571 RESID 12 (N): CB 36.993 36.993 37.960 -0.967 RESID 12 (N): H 8.850 8.850 8.565 0.285 RESID 13 (S): N 114.747 114.747 114.645 0.102 RESID 13 (S): HA 4.370 4.370 4.306 0.064 RESID 13 (S): C 176.515 176.515 176.919 -0.404 RESID 13 (S): CA 61.141 61.141 61.304 -0.163 RESID 13 (S): CB 63.044 63.044 63.449 -0.405 RESID 13 (S): H 7.672 7.672 7.699 -0.027 RESID 14 (Q): N 119.954 119.954 118.127 1.827 RESID 14 (Q): HA 4.218 4.218 4.194 0.024 RESID 14 (Q): C 178.208 178.208 177.128 1.080 RESID 14 (Q): CA 57.749 57.749 58.224 -0.475 RESID 14 (Q): CB 28.700 28.700 28.616 0.084 RESID 14 (Q): H 7.573 7.573 7.924 -0.351 RESID 15 (T): N 107.493 107.493 107.762 -0.269 RESID 15 (T): HA 3.899 3.899 4.372 -0.473 RESID 15 (T): C 174.683 174.683 174.436 0.247 RESID 15 (T): CA 61.551 61.551 60.492 1.059 RESID 15 (T): CB 69.226 69.226 69.503 -0.277 RESID 15 (T): H 7.741 7.741 7.384 0.357 RESID 16 (A): N 124.034 124.034 126.227 -2.193 RESID 16 (A): HA 4.135 4.135 4.080 0.055 RESID 16 (A): C 179.899 179.899 178.608 1.291 RESID 16 (A): CA 56.207 56.207 55.861 0.346 RESID 16 (A): CB 18.724 18.724 18.235 0.489 RESID 16 (A): H 6.873 6.873 7.448 -0.575 RESID 17 (V): N 117.150 117.150 118.206 -1.056 RESID 17 (V): HA 3.714 3.714 3.684 0.030 RESID 17 (V): C 178.537 178.537 177.199 1.338 RESID 17 (V): CA 66.508 66.508 65.436 1.072 RESID 17 (V): CB 31.693 31.693 31.578 0.115 RESID 17 (V): H 8.162 8.162 8.397 -0.235 RESID 18 (Q): N 119.489 119.489 119.335 0.154 RESID 18 (Q): HA 4.057 4.057 4.029 0.028 RESID 18 (Q): C 180.429 180.429 178.882 1.547 RESID 18 (Q): CA 59.699 59.699 58.870 0.829 RESID 18 (Q): CB 29.186 29.186 28.479 0.707 RESID 18 (Q): H 8.451 8.451 8.068 0.383 RESID 19 (F): N 117.940 117.940 118.765 -0.825 RESID 19 (F): HA 4.830 4.830 4.466 0.364 RESID 19 (F): C 177.858 177.858 178.189 -0.331 RESID 19 (F): CA 57.029 57.029 58.779 -1.750 RESID 19 (F): CB 35.905 35.905 38.256 -2.351 RESID 19 (F): H 8.924 8.924 8.632 0.292 RESID 20 (Q): N 120.297 120.297 119.532 0.765 RESID 20 (Q): HA 4.106 4.106 3.957 0.149 RESID 20 (Q): C 178.986 178.986 178.672 0.314 RESID 20 (Q): CA 59.563 59.563 59.728 -0.165 RESID 20 (Q): CB 27.895 27.895 28.505 -0.610 RESID 20 (Q): H 8.264 8.264 8.272 -0.008 RESID 21 (Q): N 118.595 118.595 119.099 -0.504 RESID 21 (Q): HA 4.082 4.082 4.074 0.008 RESID 21 (Q): C 178.806 178.806 178.659 0.147 RESID 21 (Q): CA 59.170 59.170 58.924 0.246 RESID 21 (Q): CB 28.196 28.196 28.865 -0.669 RESID 21 (Q): H 8.527 8.527 8.466 0.061 RESID 22 (Y): N 119.594 119.594 120.837 -1.243 RESID 22 (Y): HA 4.247 4.247 4.173 0.074 RESID 22 (Y): C 177.789 177.789 176.956 0.833 RESID 22 (Y): CA 61.712 61.712 60.447 1.265 RESID 22 (Y): CB 38.724 38.724 38.401 0.322 RESID 22 (Y): H 7.843 7.843 7.881 -0.038 RESID 23 (A): N 120.663 120.663 121.496 -0.833 RESID 23 (A): HA 3.857 3.857 3.717 0.140 RESID 23 (A): C 179.319 179.319 178.670 0.649 RESID 23 (A): CA 55.589 55.589 54.940 0.649 RESID 23 (A): CB 18.482 18.482 18.165 0.317 RESID 23 (A): H 8.612 8.612 8.670 -0.058 RESID 24 (A): N 119.002 119.002 119.397 -0.395 RESID 24 (A): HA 3.938 3.938 4.145 -0.207 RESID 24 (A): C 178.987 178.987 179.001 -0.014 RESID 24 (A): CA 54.317 54.317 54.134 0.183 RESID 24 (A): CB 17.891 17.891 18.520 -0.629 RESID 24 (A): H 8.168 8.168 8.122 0.046 RESID 25 (Q): N 115.599 115.599 117.262 -1.663 RESID 25 (Q): HA 4.004 4.004 4.034 -0.030 RESID 25 (Q): C 177.818 177.818 178.141 -0.323 RESID 25 (Q): CA 57.454 57.454 58.167 -0.714 RESID 25 (Q): CB 28.455 28.455 28.720 -0.265 RESID 25 (Q): H 7.300 7.300 7.410 -0.110 RESID 26 (Q): N 116.989 116.989 116.511 0.478 RESID 26 (Q): HA 3.704 3.704 3.892 -0.188 RESID 26 (Q): C 175.979 175.979 176.062 -0.083 RESID 26 (Q): CA 56.788 56.788 56.983 -0.195 RESID 26 (Q): CB 29.080 29.080 29.455 -0.375 RESID 26 (Q): H 7.401 7.401 7.312 0.089 RESID 27 (Y): N 114.712 114.712 118.002 -3.290 RESID 27 (Y): HA 5.078 5.078 4.877 0.201 RESID 27 (Y): C 172.931 172.931 173.676 -0.745 RESID 27 (Y): CA 55.167 55.167 54.761 0.405 RESID 27 (Y): CB 39.660 39.660 38.385 1.275 RESID 27 (Y): H 7.675 7.675 8.104 -0.429 RESID 28 (P): HA 4.362 4.362 4.361 0.001 RESID 28 (P): C 179.333 179.333 178.110 1.223 RESID 28 (P): CA 64.394 64.394 63.854 0.540 RESID 28 (P): CB 31.254 31.254 32.267 -1.013 RESID 29 (G): N 110.091 110.091 113.018 -2.927 RESID 29 (G): C 173.218 173.218 174.470 -1.252 RESID 29 (G): CA 45.912 45.912 45.685 0.227 RESID 29 (G): H 8.826 8.826 8.781 0.045 RESID 30 (N): N 118.603 118.603 121.047 -2.444 RESID 30 (N): HA 4.999 4.999 4.939 0.060 RESID 30 (N): C 173.977 173.977 175.124 -1.147 RESID 30 (N): CA 51.185 51.185 51.734 -0.549 RESID 30 (N): CB 38.426 38.426 37.236 1.190 RESID 30 (N): H 7.293 7.293 7.559 -0.266 RESID 31 (Y): N 125.240 125.240 126.747 -1.507 RESID 31 (Y): HA 3.898 3.898 4.048 -0.150 RESID 31 (Y): C 177.343 177.343 176.914 0.429 RESID 31 (Y): CA 61.811 61.811 62.694 -0.883 RESID 31 (Y): CB 38.357 38.357 38.758 -0.401 RESID 31 (Y): H 8.509 8.509 7.917 0.592 RESID 32 (E): N 118.993 118.993 117.833 1.160 RESID 32 (E): HA 3.900 3.900 3.788 0.112 RESID 32 (E): C 179.549 179.549 178.692 0.857 RESID 32 (E): CA 60.112 60.112 59.974 0.138 RESID 32 (E): CB 29.168 29.168 28.838 0.330 RESID 32 (E): H 8.714 8.714 8.755 -0.041 RESID 33 (Q): N 117.037 117.037 117.869 -0.832 RESID 33 (Q): HA 3.733 3.733 3.796 -0.063 RESID 33 (Q): C 179.119 179.119 178.544 0.575 RESID 33 (Q): CA 57.702 57.702 58.443 -0.741 RESID 33 (Q): CB 27.626 27.626 27.597 0.029 RESID 33 (Q): H 7.536 7.536 8.326 -0.790 RESID 34 (Q): N 117.723 117.723 119.533 -1.810 RESID 34 (Q): HA 3.811 3.811 3.973 -0.162 RESID 34 (Q): C 177.634 177.634 178.482 -0.848 RESID 34 (Q): CA 60.165 60.165 59.351 0.814 RESID 34 (Q): CB 27.501 27.501 28.485 -0.984 RESID 34 (Q): H 7.968 7.968 8.228 -0.260 RESID 35 (Q): N 115.293 115.293 118.794 -3.501 RESID 35 (Q): HA 3.791 3.791 3.936 -0.145 RESID 35 (Q): C 178.757 178.757 178.680 0.077 RESID 35 (Q): CA 58.610 58.610 58.433 0.177 RESID 35 (Q): CB 28.205 28.205 28.183 0.022 RESID 35 (Q): H 7.870 7.870 7.845 0.025 RESID 36 (I): N 120.769 120.769 120.471 0.298 RESID 36 (I): HA 3.564 3.564 3.642 -0.078 RESID 36 (I): C 178.273 178.273 178.000 0.273 RESID 36 (I): CA 65.236 65.236 65.157 0.079 RESID 36 (I): CB 38.373 38.373 37.685 0.688 RESID 36 (I): H 7.503 7.503 8.058 -0.555 RESID 37 (L): N 121.056 121.056 121.649 -0.593 RESID 37 (L): HA 4.309 4.309 4.002 0.307 RESID 37 (L): C 178.348 178.348 178.157 0.191 RESID 37 (L): CA 57.734 57.734 57.948 -0.214 RESID 37 (L): CB 41.516 41.516 41.624 -0.108 RESID 37 (L): H 7.678 7.678 7.799 -0.121 RESID 38 (I): N 119.334 119.334 119.340 -0.006 RESID 38 (I): HA 3.341 3.341 3.384 -0.043 RESID 38 (I): C 177.371 177.371 177.915 -0.544 RESID 38 (I): CA 67.085 67.085 65.653 1.432 RESID 38 (I): CB 38.349 38.349 37.497 0.852 RESID 38 (I): H 8.702 8.702 8.402 0.300 RESID 39 (R): N 117.798 117.798 119.999 -2.201 RESID 39 (R): HA 4.215 4.215 4.155 0.060 RESID 39 (R): C 179.555 179.555 179.205 0.350 RESID 39 (R): CA 59.459 59.459 59.671 -0.212 RESID 39 (R): CB 29.752 29.752 29.954 -0.202 RESID 39 (R): H 7.739 7.739 8.088 -0.349 RESID 40 (Q): N 119.432 119.432 118.403 1.029 RESID 40 (Q): HA 4.137 4.137 4.063 0.074 RESID 40 (Q): C 179.522 179.522 178.530 0.992 RESID 40 (Q): CA 59.260 59.260 58.498 0.761 RESID 40 (Q): CB 28.358 28.358 28.500 -0.142 RESID 40 (Q): H 7.811 7.811 7.642 0.169 RESID 41 (L): N 121.592 121.592 120.164 1.428 RESID 41 (L): HA 3.687 3.687 3.684 0.003 RESID 41 (L): C 178.974 178.974 179.000 -0.026 RESID 41 (L): CA 57.963 57.963 57.616 0.347 RESID 41 (L): CB 39.852 39.852 40.768 -0.916 RESID 41 (L): H 8.648 8.648 8.249 0.399 RESID 42 (Q): N 119.054 119.054 118.475 0.579 RESID 42 (Q): HA 4.544 4.544 4.242 0.302 RESID 42 (Q): C 180.176 180.176 178.753 1.423 RESID 42 (Q): CA 59.234 59.234 59.306 -0.072 RESID 42 (Q): CB 27.920 27.920 28.759 -0.839 RESID 42 (Q): H 8.641 8.641 8.433 0.208 RESID 43 (E): N 121.517 121.517 121.425 0.092 RESID 43 (E): HA 4.236 4.236 4.021 0.215 RESID 43 (E): C 179.721 179.721 178.953 0.768 RESID 43 (E): CA 59.667 59.667 59.674 -0.007 RESID 43 (E): CB 29.258 29.258 29.472 -0.214 RESID 43 (E): H 8.111 8.111 8.012 0.099 RESID 44 (Q): N 119.240 119.240 118.619 0.621 RESID 44 (Q): HA 4.116 4.116 4.256 -0.140 RESID 44 (Q): C 179.012 179.012 178.480 0.532 RESID 44 (Q): CA 59.149 59.149 58.928 0.221 RESID 44 (Q): CB 28.854 28.854 28.807 0.047 RESID 44 (Q): H 8.372 8.372 8.149 0.223 RESID 45 (H): N 121.705 121.705 120.648 1.057 RESID 45 (H): HA 4.280 4.280 4.283 -0.003 RESID 45 (H): C 176.395 176.395 177.311 -0.916 RESID 45 (H): CA 60.359 60.359 59.106 1.253 RESID 45 (H): CB 32.325 32.325 30.526 1.799 RESID 45 (H): H 9.472 9.472 8.365 1.107 RESID 46 (Y): N 119.039 119.039 120.080 -1.041 RESID 46 (Y): HA 3.849 3.849 4.038 -0.189 RESID 46 (Y): C 176.664 176.664 178.030 -1.366 RESID 46 (Y): CA 62.251 62.251 62.136 0.115 RESID 46 (Y): CB 37.672 37.672 38.491 -0.819 RESID 46 (Y): H 8.253 8.253 8.457 -0.204 RESID 47 (Q): N 116.407 116.407 117.960 -1.553 RESID 47 (Q): HA 3.784 3.784 3.881 -0.097 RESID 47 (Q): C 179.048 179.048 178.458 0.590 RESID 47 (Q): CA 58.949 58.949 59.356 -0.407 RESID 47 (Q): CB 28.181 28.181 28.516 -0.335 RESID 47 (Q): H 7.814 7.814 8.357 -0.543 RESID 48 (Q): N 119.803 119.803 119.456 0.347 RESID 48 (Q): HA 3.977 3.977 4.082 -0.105 RESID 48 (Q): C 177.741 177.741 178.096 -0.355 RESID 48 (Q): CA 58.314 58.314 58.450 -0.136 RESID 48 (Q): CB 28.328 28.328 28.491 -0.163 RESID 48 (Q): H 8.645 8.645 8.413 0.232 RESID 49 (Y): N 121.342 121.342 121.705 -0.363 RESID 49 (Y): HA 3.640 3.640 4.113 -0.473 RESID 49 (Y): C 176.021 176.021 177.517 -1.496 RESID 49 (Y): CA 62.109 62.109 61.478 0.631 RESID 49 (Y): CB 38.907 38.907 38.247 0.660 RESID 49 (Y): H 9.105 9.105 8.537 0.568 RESID 50 (M): N 115.522 115.522 118.304 -2.782 RESID 50 (M): HA 4.040 4.040 3.701 0.339 RESID 50 (M): C 179.841 179.841 178.284 1.557 RESID 50 (M): CA 56.623 56.623 56.885 -0.261 RESID 50 (M): CB 30.099 30.099 31.698 -1.599 RESID 50 (M): H 8.060 8.060 8.349 -0.289 RESID 51 (Q): N 118.942 118.942 117.864 1.078 RESID 51 (Q): HA 4.065 4.065 3.904 0.161 RESID 51 (Q): C 178.707 178.707 178.689 0.018 RESID 51 (Q): CA 58.941 58.941 59.138 -0.197 RESID 51 (Q): CB 28.489 28.489 28.209 0.280 RESID 51 (Q): H 7.830 7.830 7.828 0.002 RESID 52 (Q): N 119.210 119.210 119.719 -0.509 RESID 52 (Q): HA 4.057 4.057 4.157 -0.100 RESID 52 (Q): C 178.738 178.738 178.396 0.342 RESID 52 (Q): CA 58.749 58.749 57.988 0.761 RESID 52 (Q): CB 28.403 28.403 28.470 -0.066 RESID 52 (Q): H 8.187 8.187 7.910 0.277 RESID 53 (L): N 121.233 121.233 121.622 -0.389 RESID 53 (L): HA 3.841 3.841 3.844 -0.003 RESID 53 (L): C 179.191 179.191 177.934 1.257 RESID 53 (L): CA 57.745 57.745 57.765 -0.020 RESID 53 (L): CB 41.866 41.866 41.244 0.622 RESID 53 (L): H 8.441 8.441 8.159 0.282 RESID 54 (Y): N 118.505 118.505 119.410 -0.905 RESID 54 (Y): HA 4.318 4.318 3.881 0.437 RESID 54 (Y): C 177.535 177.535 177.378 0.157 RESID 54 (Y): CA 60.477 60.477 62.468 -1.991 RESID 54 (Y): CB 37.786 37.786 38.384 -0.598 RESID 54 (Y): H 7.819 7.819 8.348 -0.529 RESID 55 (Q): N 117.299 117.299 117.287 0.012 RESID 55 (Q): HA 3.899 3.899 3.986 -0.087 RESID 55 (Q): C 179.041 179.041 178.292 0.749 RESID 55 (Q): CA 58.709 58.709 58.901 -0.192 RESID 55 (Q): CB 28.215 28.215 28.492 -0.277 RESID 55 (Q): H 7.735 7.735 7.768 -0.033 RESID 56 (V): N 120.879 120.879 120.102 0.777 RESID 56 (V): HA 3.792 3.792 3.612 0.180 RESID 56 (V): C 178.262 178.262 177.907 0.355 RESID 56 (V): CA 65.942 65.942 66.330 -0.388 RESID 56 (V): CB 31.879 31.879 31.504 0.375 RESID 56 (V): H 8.014 8.014 7.542 0.472 RESID 57 (Q): N 120.513 120.513 119.801 0.712 RESID 57 (Q): HA 4.060 4.060 3.993 0.067 RESID 57 (Q): C 178.772 178.772 178.215 0.557 RESID 57 (Q): CA 58.616 58.616 58.156 0.460 RESID 57 (Q): CB 27.985 27.985 27.824 0.161 RESID 57 (Q): H 8.103 8.103 8.235 -0.132 RESID 58 (L): N 121.244 121.244 121.617 -0.373 RESID 58 (L): HA 4.005 4.005 3.881 0.124 RESID 58 (L): C 179.134 179.134 178.179 0.955 RESID 58 (L): CA 57.506 57.506 57.241 0.265 RESID 58 (L): CB 41.803 41.803 41.106 0.697 RESID 58 (L): H 8.176 8.176 7.945 0.231 RESID 59 (A): N 121.608 121.608 120.871 0.737 RESID 59 (A): HA 4.165 4.165 3.873 0.292 RESID 59 (A): C 180.497 180.497 179.917 0.580 RESID 59 (A): CA 54.582 54.582 55.233 -0.651 RESID 59 (A): CB 18.053 18.053 18.089 -0.036 RESID 59 (A): H 7.833 7.833 8.003 -0.170 RESID 60 (Q): N 118.335 118.335 117.659 0.676 RESID 60 (Q): HA 4.148 4.148 3.985 0.163 RESID 60 (Q): C 178.334 178.334 178.538 -0.204 RESID 60 (Q): CA 57.977 57.977 58.410 -0.432 RESID 60 (Q): CB 28.435 28.435 28.741 -0.306 RESID 60 (Q): H 8.081 8.081 7.595 0.486 RESID 61 (Q): N 120.206 120.206 120.329 -0.123 RESID 61 (Q): HA 4.162 4.162 3.982 0.180 RESID 61 (Q): C 178.002 178.002 178.492 -0.490 RESID 61 (Q): CA 57.905 57.905 58.719 -0.814 RESID 61 (Q): CB 28.579 28.579 28.165 0.414 RESID 61 (Q): H 8.111 8.111 8.282 -0.171 RESID 62 (Q): N 118.980 118.980 118.383 0.597 RESID 62 (Q): HA 4.129 4.129 4.026 0.103 RESID 62 (Q): C 177.624 177.624 178.251 -0.627 RESID 62 (Q): CA 57.636 57.636 58.728 -1.092 RESID 62 (Q): CB 28.636 28.636 28.564 0.072 RESID 62 (Q): H 8.203 8.203 8.569 -0.366 RESID 63 (A): N 122.712 122.712 121.796 0.916 RESID 63 (A): HA 4.206 4.206 4.111 0.095 RESID 63 (A): C 178.922 178.922 178.891 0.031 RESID 63 (A): CA 53.896 53.896 54.427 -0.531 RESID 63 (A): CB 18.459 18.459 18.166 0.293 RESID 63 (A): H 8.004 8.004 7.777 0.227 RESID 64 (A): N 120.813 120.813 120.898 -0.085 RESID 64 (A): HA 4.232 4.232 4.181 0.051 RESID 64 (A): C 178.732 178.732 180.098 -1.366 RESID 64 (A): CA 53.516 53.516 54.235 -0.719 RESID 64 (A): CB 18.630 18.630 18.923 -0.293 RESID 64 (A): H 7.837 7.837 7.647 0.190 RESID 65 (L): N 119.196 119.196 120.002 -0.806 RESID 65 (L): HA 4.257 4.257 4.044 0.213 RESID 65 (L): C 178.038 178.038 179.353 -1.315 RESID 65 (L): CA 55.822 55.822 57.817 -1.995 RESID 65 (L): CB 42.264 42.264 41.380 0.884 RESID 65 (L): H 7.765 7.765 8.031 -0.266 RESID 66 (Q): N 119.365 119.365 114.335 5.030 RESID 66 (Q): HA 4.275 4.275 4.165 0.110 RESID 66 (Q): C 176.120 176.120 176.389 -0.269 RESID 66 (Q): CA 56.067 56.067 56.899 -0.832 RESID 66 (Q): CB 29.132 29.132 28.337 0.795 RESID 66 (Q): H 7.967 7.967 7.881 0.086 RESID 67 (K): N 121.521 121.521 118.610 2.911 RESID 67 (K): HA 4.309 4.309 4.238 0.071 RESID 67 (K): C 176.437 176.437 176.379 0.058 RESID 67 (K): CA 56.389 56.389 56.245 0.144 RESID 67 (K): CB 33.041 33.041 32.773 0.268 RESID 67 (K): H 8.053 8.053 7.310 0.743 RESID 68 (Q): N 121.970 121.970 118.654 3.316 RESID 68 (Q): HA 4.339 4.339 4.498 -0.159 RESID 68 (Q): C 175.120 175.120 175.073 0.047 RESID 68 (Q): CA 56.000 56.000 54.673 1.327 RESID 68 (Q): CB 29.498 29.498 30.276 -0.778 RESID 68 (Q): H 8.314 8.314 7.507 0.807 N HA C CA CB H RESID 3 (Q): 2.636 0.391 -1.171 -1.193 0.875 0.179 RESID 4 (K): 2.929 -0.070 -1.171 0.748 0.791 0.250 RESID 5 (Q): -1.834 -0.046 0.246 0.459 -0.207 0.575 RESID 6 (Q): 0.422 0.031 0.522 0.392 0.550 -0.031 RESID 7 (I): -0.051 -0.255 -0.298 2.139 1.092 0.715 RESID 8 (M): -1.418 -0.101 -1.241 0.335 0.645 0.292 RESID 9 (A): -2.754 0.029 1.190 0.202 -0.046 -0.660 RESID 10 (A): -0.599 0.133 1.609 0.151 1.017 -0.119 RESID 11 (L): 2.003 -0.001 -0.299 0.397 -1.199 0.150 RESID 12 (N): -0.774 -0.113 2.263 -1.571 -0.967 0.285 RESID 13 (S): 0.102 0.064 -0.404 -0.163 -0.405 -0.027 RESID 14 (Q): 1.827 0.024 1.080 -0.475 0.084 -0.351 RESID 15 (T): -0.269 -0.473 0.247 1.059 -0.277 0.357 RESID 16 (A): -2.193 0.055 1.291 0.346 0.489 -0.575 RESID 17 (V): -1.056 0.030 1.338 1.072 0.115 -0.235 RESID 18 (Q): 0.154 0.028 1.547 0.829 0.707 0.383 RESID 19 (F): -0.825 0.364 -0.331 -1.750 -2.351 0.292 RESID 20 (Q): 0.765 0.149 0.314 -0.165 -0.610 -0.008 RESID 21 (Q): -0.504 0.008 0.147 0.246 -0.669 0.061 RESID 22 (Y): -1.243 0.074 0.833 1.265 0.322 -0.038 RESID 23 (A): -0.833 0.140 0.649 0.649 0.317 -0.058 RESID 24 (A): -0.395 -0.207 -0.014 0.183 -0.629 0.046 RESID 25 (Q): -1.663 -0.030 -0.323 -0.714 -0.265 -0.110 RESID 26 (Q): 0.478 -0.188 -0.083 -0.195 -0.375 0.089 RESID 27 (Y): -3.290 0.201 -0.745 0.405 1.275 -0.429 RESID 28 (P): ----- 0.001 1.223 0.540 -1.013 ----- RESID 29 (G): -2.927 ----- -1.252 0.227 ----- 0.045 RESID 30 (N): -2.444 0.060 -1.147 -0.549 1.190 -0.266 RESID 31 (Y): -1.507 -0.150 0.429 -0.883 -0.401 0.592 RESID 32 (E): 1.160 0.112 0.857 0.138 0.330 -0.041 RESID 33 (Q): -0.832 -0.063 0.575 -0.741 0.029 -0.790 RESID 34 (Q): -1.810 -0.162 -0.848 0.814 -0.984 -0.260 RESID 35 (Q): -3.501 -0.145 0.077 0.177 0.022 0.025 RESID 36 (I): 0.298 -0.078 0.273 0.079 0.688 -0.555 RESID 37 (L): -0.593 0.307 0.191 -0.214 -0.108 -0.121 RESID 38 (I): -0.006 -0.043 -0.544 1.432 0.852 0.300 RESID 39 (R): -2.201 0.060 0.350 -0.212 -0.202 -0.349 RESID 40 (Q): 1.029 0.074 0.992 0.761 -0.142 0.169 RESID 41 (L): 1.428 0.003 -0.026 0.347 -0.916 0.399 RESID 42 (Q): 0.579 0.302 1.423 -0.072 -0.839 0.208 RESID 43 (E): 0.092 0.215 0.768 -0.007 -0.214 0.099 RESID 44 (Q): 0.621 -0.140 0.532 0.221 0.047 0.223 RESID 45 (H): 1.057 -0.003 -0.916 1.253 1.799 1.107 RESID 46 (Y): -1.041 -0.189 -1.366 0.115 -0.819 -0.204 RESID 47 (Q): -1.553 -0.097 0.590 -0.407 -0.335 -0.543 RESID 48 (Q): 0.347 -0.105 -0.355 -0.136 -0.163 0.232 RESID 49 (Y): -0.363 -0.473 -1.496 0.631 0.660 0.568 RESID 50 (M): -2.782 0.339 1.557 -0.261 -1.599 -0.289 RESID 51 (Q): 1.078 0.161 0.018 -0.197 0.280 0.002 RESID 52 (Q): -0.509 -0.100 0.342 0.761 -0.066 0.277 RESID 53 (L): -0.389 -0.003 1.257 -0.020 0.622 0.282 RESID 54 (Y): -0.905 0.437 0.157 -1.991 -0.598 -0.529 RESID 55 (Q): 0.012 -0.087 0.749 -0.192 -0.277 -0.033 RESID 56 (V): 0.777 0.180 0.355 -0.388 0.375 0.472 RESID 57 (Q): 0.712 0.067 0.557 0.460 0.161 -0.132 RESID 58 (L): -0.373 0.124 0.955 0.265 0.697 0.231 RESID 59 (A): 0.737 0.292 0.580 -0.651 -0.036 -0.170 RESID 60 (Q): 0.676 0.163 -0.204 -0.432 -0.306 0.486 RESID 61 (Q): -0.123 0.180 -0.490 -0.814 0.414 -0.171 RESID 62 (Q): 0.597 0.103 -0.627 -1.092 0.072 -0.366 RESID 63 (A): 0.916 0.095 0.031 -0.531 0.293 0.227 RESID 64 (A): -0.085 0.051 -1.366 -0.719 -0.293 0.190 RESID 65 (L): -0.806 0.213 -1.315 -1.995 0.884 -0.266 RESID 66 (Q): 5.030 0.110 -0.269 -0.832 0.795 0.086 RESID 67 (K): 2.911 0.071 0.058 0.144 0.268 0.743 RESID 68 (Q): 3.316 -0.159 0.047 1.327 -0.778 0.807 DATA CS_STAT_INFO N RMS: 1.608 ppm Count: 65 Average Difference: 0.150 +/- 1.614 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 68 Average Difference: -0.044 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 67 Average Difference: -0.148 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 0.793 ppm Count: 67 Average Difference: -0.003 +/- 0.799 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 66 Average Difference: -0.042 +/- 0.770 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 65 Average Difference: -0.057 +/- 0.374 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.318 0.129 RESID 2 (Q): C 176.144 176.144 177.675 -1.531 RESID 2 (Q): CA 56.209 56.209 58.574 -2.365 RESID 2 (Q): CB 29.459 29.459 28.381 1.078 RESID 3 (Q): N 122.052 122.052 117.664 4.388 RESID 3 (Q): HA 4.323 4.323 4.127 0.196 RESID 3 (Q): C 176.988 176.988 178.069 -1.081 RESID 3 (Q): CA 57.403 57.403 58.568 -1.165 RESID 3 (Q): CB 29.239 29.239 27.965 1.274 RESID 3 (Q): H 8.780 8.780 8.694 0.086 RESID 4 (K): N 121.855 121.855 120.240 1.615 RESID 4 (K): HA 4.004 4.004 4.193 -0.189 RESID 4 (K): C 177.638 177.638 178.499 -0.861 RESID 4 (K): CA 60.239 60.239 58.769 1.470 RESID 4 (K): CB 32.699 32.699 32.313 0.386 RESID 4 (K): H 8.528 8.528 7.645 0.883 RESID 5 (Q): N 116.397 116.397 119.190 -2.793 RESID 5 (Q): HA 3.941 3.941 3.839 0.102 RESID 5 (Q): C 178.761 178.761 178.598 0.163 RESID 5 (Q): CA 59.349 59.349 59.170 0.179 RESID 5 (Q): CB 27.950 27.950 28.630 -0.680 RESID 5 (Q): H 8.223 8.223 7.670 0.553 RESID 6 (Q): N 119.262 119.262 118.440 0.822 RESID 6 (Q): HA 4.128 4.128 4.084 0.044 RESID 6 (Q): C 179.018 179.018 178.292 0.726 RESID 6 (Q): CA 59.089 59.089 58.885 0.204 RESID 6 (Q): CB 28.710 28.710 28.203 0.507 RESID 6 (Q): H 7.848 7.848 7.976 -0.128 RESID 7 (I): N 121.296 121.296 120.890 0.406 RESID 7 (I): HA 3.583 3.583 3.839 -0.256 RESID 7 (I): C 177.833 177.833 178.132 -0.299 RESID 7 (I): CA 65.129 65.129 62.828 2.301 RESID 7 (I): CB 38.206 38.206 37.095 1.111 RESID 7 (I): H 8.095 8.095 7.211 0.884 RESID 8 (M): N 117.603 117.603 119.005 -1.402 RESID 8 (M): HA 3.985 3.985 4.022 -0.037 RESID 8 (M): C 177.355 177.355 178.838 -1.483 RESID 8 (M): CA 59.932 59.932 59.810 0.122 RESID 8 (M): CB 32.721 32.721 31.970 0.752 RESID 8 (M): H 8.672 8.672 8.132 0.540 RESID 9 (A): N 118.774 118.774 121.498 -2.724 RESID 9 (A): HA 4.046 4.046 4.016 0.030 RESID 9 (A): C 180.546 180.546 179.132 1.414 RESID 9 (A): CA 55.385 55.385 55.107 0.278 RESID 9 (A): CB 17.898 17.898 18.030 -0.132 RESID 9 (A): H 7.795 7.795 7.935 -0.140 RESID 10 (A): N 120.854 120.854 121.963 -1.109 RESID 10 (A): HA 4.205 4.205 4.072 0.133 RESID 10 (A): C 181.200 181.200 179.461 1.739 RESID 10 (A): CA 55.012 55.012 54.686 0.326 RESID 10 (A): CB 19.261 19.261 18.440 0.821 RESID 10 (A): H 7.438 7.438 7.615 -0.177 RESID 11 (L): N 120.775 120.775 119.003 1.772 RESID 11 (L): HA 3.748 3.748 3.859 -0.111 RESID 11 (L): C 179.041 179.041 179.276 -0.235 RESID 11 (L): CA 58.346 58.346 57.767 0.579 RESID 11 (L): CB 39.977 39.977 41.373 -1.396 RESID 11 (L): H 8.757 8.757 8.491 0.266 RESID 12 (N): N 116.313 116.313 117.171 -0.858 RESID 12 (N): HA 4.564 4.564 4.540 0.024 RESID 12 (N): C 178.900 178.900 177.494 1.406 RESID 12 (N): CA 54.065 54.065 55.574 -1.509 RESID 12 (N): CB 36.993 36.993 38.724 -1.731 RESID 12 (N): H 8.850 8.850 8.515 0.335 RESID 13 (S): N 114.747 114.747 115.609 -0.862 RESID 13 (S): HA 4.370 4.370 4.178 0.192 RESID 13 (S): C 176.515 176.515 176.561 -0.046 RESID 13 (S): CA 61.141 61.141 61.745 -0.604 RESID 13 (S): CB 63.044 63.044 63.114 -0.070 RESID 13 (S): H 7.672 7.672 7.911 -0.239 RESID 14 (Q): N 119.954 119.954 119.234 0.720 RESID 14 (Q): HA 4.218 4.218 4.172 0.046 RESID 14 (Q): C 178.208 178.208 177.325 0.883 RESID 14 (Q): CA 57.749 57.749 58.389 -0.640 RESID 14 (Q): CB 28.700 28.700 28.767 -0.067 RESID 14 (Q): H 7.573 7.573 7.783 -0.210 RESID 15 (T): N 107.493 107.493 108.502 -1.009 RESID 15 (T): HA 3.899 3.899 4.474 -0.576 RESID 15 (T): C 174.683 174.683 174.351 0.332 RESID 15 (T): CA 61.551 61.551 60.417 1.134 RESID 15 (T): CB 69.226 69.226 69.009 0.217 RESID 15 (T): H 7.741 7.741 7.685 0.056 RESID 16 (A): N 124.034 124.034 125.526 -1.492 RESID 16 (A): HA 4.135 4.135 3.994 0.141 RESID 16 (A): C 179.899 179.899 179.003 0.896 RESID 16 (A): CA 56.207 56.207 55.911 0.296 RESID 16 (A): CB 18.724 18.724 18.039 0.685 RESID 16 (A): H 6.873 6.873 7.122 -0.249 RESID 17 (V): N 117.150 117.150 118.032 -0.882 RESID 17 (V): HA 3.714 3.714 3.802 -0.088 RESID 17 (V): C 178.537 178.537 177.510 1.027 RESID 17 (V): CA 66.508 66.508 65.130 1.378 RESID 17 (V): CB 31.693 31.693 31.322 0.371 RESID 17 (V): H 8.162 8.162 8.202 -0.040 RESID 18 (Q): N 119.489 119.489 119.503 -0.014 RESID 18 (Q): HA 4.057 4.057 4.047 0.010 RESID 18 (Q): C 180.429 180.429 179.076 1.353 RESID 18 (Q): CA 59.699 59.699 59.245 0.454 RESID 18 (Q): CB 29.186 29.186 28.446 0.740 RESID 18 (Q): H 8.451 8.451 8.097 0.354 RESID 19 (F): N 117.940 117.940 118.984 -1.044 RESID 19 (F): HA 4.830 4.830 4.552 0.278 RESID 19 (F): C 177.858 177.858 178.123 -0.265 RESID 19 (F): CA 57.029 57.029 58.294 -1.266 RESID 19 (F): CB 35.905 35.905 38.246 -2.341 RESID 19 (F): H 8.924 8.924 8.631 0.293 RESID 20 (Q): N 120.297 120.297 119.648 0.649 RESID 20 (Q): HA 4.106 4.106 4.064 0.042 RESID 20 (Q): C 178.986 178.986 178.780 0.206 RESID 20 (Q): CA 59.563 59.563 59.659 -0.096 RESID 20 (Q): CB 27.895 27.895 28.627 -0.732 RESID 20 (Q): H 8.264 8.264 8.245 0.019 RESID 21 (Q): N 118.595 118.595 118.261 0.334 RESID 21 (Q): HA 4.082 4.082 4.116 -0.034 RESID 21 (Q): C 178.806 178.806 178.554 0.252 RESID 21 (Q): CA 59.170 59.170 58.713 0.457 RESID 21 (Q): CB 28.196 28.196 28.619 -0.423 RESID 21 (Q): H 8.527 8.527 8.381 0.146 RESID 22 (Y): N 119.594 119.594 122.146 -2.552 RESID 22 (Y): HA 4.247 4.247 4.316 -0.069 RESID 22 (Y): C 177.789 177.789 177.294 0.495 RESID 22 (Y): CA 61.712 61.712 60.246 1.466 RESID 22 (Y): CB 38.724 38.724 38.326 0.398 RESID 22 (Y): H 7.843 7.843 7.834 0.009 RESID 23 (A): N 120.663 120.663 121.381 -0.718 RESID 23 (A): HA 3.857 3.857 3.737 0.120 RESID 23 (A): C 179.319 179.319 178.783 0.536 RESID 23 (A): CA 55.589 55.589 54.923 0.666 RESID 23 (A): CB 18.482 18.482 18.182 0.300 RESID 23 (A): H 8.612 8.612 8.657 -0.045 RESID 24 (A): N 119.002 119.002 120.836 -1.834 RESID 24 (A): HA 3.938 3.938 4.107 -0.169 RESID 24 (A): C 178.987 178.987 178.795 0.192 RESID 24 (A): CA 54.317 54.317 54.180 0.137 RESID 24 (A): CB 17.891 17.891 18.444 -0.553 RESID 24 (A): H 8.168 8.168 8.015 0.153 RESID 25 (Q): N 115.599 115.599 116.703 -1.104 RESID 25 (Q): HA 4.004 4.004 4.046 -0.042 RESID 25 (Q): C 177.818 177.818 178.118 -0.300 RESID 25 (Q): CA 57.454 57.454 58.156 -0.702 RESID 25 (Q): CB 28.455 28.455 28.975 -0.520 RESID 25 (Q): H 7.300 7.300 7.669 -0.369 RESID 26 (Q): N 116.989 116.989 116.448 0.541 RESID 26 (Q): HA 3.704 3.704 3.901 -0.197 RESID 26 (Q): C 175.979 175.979 175.931 0.048 RESID 26 (Q): CA 56.788 56.788 56.919 -0.131 RESID 26 (Q): CB 29.080 29.080 30.003 -0.923 RESID 26 (Q): H 7.401 7.401 7.363 0.038 RESID 27 (Y): N 114.712 114.712 117.164 -2.452 RESID 27 (Y): HA 5.078 5.078 4.910 0.168 RESID 27 (Y): C 172.931 172.931 173.436 -0.505 RESID 27 (Y): CA 55.167 55.167 54.591 0.576 RESID 27 (Y): CB 39.660 39.660 38.460 1.200 RESID 27 (Y): H 7.675 7.675 8.043 -0.368 RESID 28 (P): HA 4.362 4.362 4.422 -0.060 RESID 28 (P): C 179.333 179.333 178.022 1.311 RESID 28 (P): CA 64.394 64.394 64.167 0.227 RESID 28 (P): CB 31.254 31.254 31.764 -0.510 RESID 29 (G): N 110.091 110.091 112.918 -2.827 RESID 29 (G): C 173.218 173.218 174.704 -1.486 RESID 29 (G): CA 45.912 45.912 45.271 0.641 RESID 29 (G): H 8.826 8.826 8.825 0.001 RESID 30 (N): N 118.603 118.603 122.392 -3.789 RESID 30 (N): HA 4.999 4.999 4.911 0.088 RESID 30 (N): C 173.977 173.977 175.742 -1.765 RESID 30 (N): CA 51.185 51.185 51.006 0.179 RESID 30 (N): CB 38.426 38.426 38.098 0.328 RESID 30 (N): H 7.293 7.293 7.726 -0.433 RESID 31 (Y): N 125.240 125.240 121.235 4.005 RESID 31 (Y): HA 3.898 3.898 4.372 -0.474 RESID 31 (Y): C 177.343 177.343 176.965 0.378 RESID 31 (Y): CA 61.811 61.811 60.437 1.374 RESID 31 (Y): CB 38.357 38.357 37.692 0.665 RESID 31 (Y): H 8.509 8.509 7.943 0.566 RESID 32 (E): N 118.993 118.993 118.595 0.398 RESID 32 (E): HA 3.900 3.900 3.857 0.043 RESID 32 (E): C 179.549 179.549 178.791 0.758 RESID 32 (E): CA 60.112 60.112 58.868 1.244 RESID 32 (E): CB 29.168 29.168 27.973 1.195 RESID 32 (E): H 8.714 8.714 7.632 1.082 RESID 33 (Q): N 117.037 117.037 119.217 -2.180 RESID 33 (Q): HA 3.733 3.733 3.842 -0.109 RESID 33 (Q): C 179.119 179.119 178.548 0.571 RESID 33 (Q): CA 57.702 57.702 57.972 -0.270 RESID 33 (Q): CB 27.626 27.626 27.570 0.056 RESID 33 (Q): H 7.536 7.536 7.532 0.004 RESID 34 (Q): N 117.723 117.723 119.708 -1.985 RESID 34 (Q): HA 3.811 3.811 4.034 -0.223 RESID 34 (Q): C 177.634 177.634 178.612 -0.978 RESID 34 (Q): CA 60.165 60.165 59.469 0.696 RESID 34 (Q): CB 27.501 27.501 28.576 -1.075 RESID 34 (Q): H 7.968 7.968 8.231 -0.263 RESID 35 (Q): N 115.293 115.293 118.982 -3.689 RESID 35 (Q): HA 3.791 3.791 4.118 -0.327 RESID 35 (Q): C 178.757 178.757 178.642 0.115 RESID 35 (Q): CA 58.610 58.610 58.546 0.064 RESID 35 (Q): CB 28.205 28.205 28.462 -0.257 RESID 35 (Q): H 7.870 7.870 7.953 -0.083 RESID 36 (I): N 120.769 120.769 120.652 0.117 RESID 36 (I): HA 3.564 3.564 3.652 -0.088 RESID 36 (I): C 178.273 178.273 178.168 0.105 RESID 36 (I): CA 65.236 65.236 65.248 -0.012 RESID 36 (I): CB 38.373 38.373 37.655 0.718 RESID 36 (I): H 7.503 7.503 8.114 -0.611 RESID 37 (L): N 121.056 121.056 121.177 -0.121 RESID 37 (L): HA 4.309 4.309 4.049 0.260 RESID 37 (L): C 178.348 178.348 178.254 0.094 RESID 37 (L): CA 57.734 57.734 57.859 -0.125 RESID 37 (L): CB 41.516 41.516 41.754 -0.238 RESID 37 (L): H 7.678 7.678 7.876 -0.198 RESID 38 (I): N 119.334 119.334 119.907 -0.573 RESID 38 (I): HA 3.341 3.341 3.469 -0.128 RESID 38 (I): C 177.371 177.371 177.928 -0.557 RESID 38 (I): CA 67.085 67.085 65.708 1.377 RESID 38 (I): CB 38.349 38.349 37.612 0.737 RESID 38 (I): H 8.702 8.702 8.245 0.457 RESID 39 (R): N 117.798 117.798 119.766 -1.968 RESID 39 (R): HA 4.215 4.215 4.235 -0.020 RESID 39 (R): C 179.555 179.555 179.408 0.147 RESID 39 (R): CA 59.459 59.459 59.844 -0.385 RESID 39 (R): CB 29.752 29.752 29.975 -0.223 RESID 39 (R): H 7.739 7.739 8.477 -0.738 RESID 40 (Q): N 119.432 119.432 118.800 0.632 RESID 40 (Q): HA 4.137 4.137 4.064 0.073 RESID 40 (Q): C 179.522 179.522 178.583 0.939 RESID 40 (Q): CA 59.260 59.260 58.877 0.383 RESID 40 (Q): CB 28.358 28.358 28.658 -0.300 RESID 40 (Q): H 7.811 7.811 7.651 0.160 RESID 41 (L): N 121.592 121.592 120.680 0.912 RESID 41 (L): HA 3.687 3.687 3.798 -0.111 RESID 41 (L): C 178.974 178.974 178.947 0.027 RESID 41 (L): CA 57.963 57.963 57.672 0.291 RESID 41 (L): CB 39.852 39.852 40.890 -1.038 RESID 41 (L): H 8.648 8.648 8.027 0.621 RESID 42 (Q): N 119.054 119.054 118.492 0.562 RESID 42 (Q): HA 4.544 4.544 4.286 0.258 RESID 42 (Q): C 180.176 180.176 178.752 1.424 RESID 42 (Q): CA 59.234 59.234 59.469 -0.235 RESID 42 (Q): CB 27.920 27.920 28.717 -0.797 RESID 42 (Q): H 8.641 8.641 8.651 -0.010 RESID 43 (E): N 121.517 121.517 121.179 0.338 RESID 43 (E): HA 4.236 4.236 4.060 0.176 RESID 43 (E): C 179.721 179.721 179.025 0.696 RESID 43 (E): CA 59.667 59.667 59.503 0.164 RESID 43 (E): CB 29.258 29.258 29.532 -0.274 RESID 43 (E): H 8.111 8.111 7.824 0.287 RESID 44 (Q): N 119.240 119.240 118.557 0.683 RESID 44 (Q): HA 4.116 4.116 4.295 -0.179 RESID 44 (Q): C 179.012 179.012 178.429 0.583 RESID 44 (Q): CA 59.149 59.149 58.832 0.317 RESID 44 (Q): CB 28.854 28.854 28.930 -0.076 RESID 44 (Q): H 8.372 8.372 8.447 -0.075 RESID 45 (H): N 121.705 121.705 120.827 0.878 RESID 45 (H): HA 4.280 4.280 4.280 0.000 RESID 45 (H): C 176.395 176.395 177.101 -0.706 RESID 45 (H): CA 60.359 60.359 59.197 1.162 RESID 45 (H): CB 32.325 32.325 30.543 1.782 RESID 45 (H): H 9.472 9.472 8.322 1.150 RESID 46 (Y): N 119.039 119.039 120.219 -1.180 RESID 46 (Y): HA 3.849 3.849 3.985 -0.136 RESID 46 (Y): C 176.664 176.664 177.974 -1.310 RESID 46 (Y): CA 62.251 62.251 62.092 0.159 RESID 46 (Y): CB 37.672 37.672 38.404 -0.732 RESID 46 (Y): H 8.253 8.253 8.128 0.125 RESID 47 (Q): N 116.407 116.407 117.841 -1.434 RESID 47 (Q): HA 3.784 3.784 3.882 -0.098 RESID 47 (Q): C 179.048 179.048 178.489 0.559 RESID 47 (Q): CA 58.949 58.949 59.242 -0.293 RESID 47 (Q): CB 28.181 28.181 28.532 -0.351 RESID 47 (Q): H 7.814 7.814 8.196 -0.382 RESID 48 (Q): N 119.803 119.803 119.752 0.051 RESID 48 (Q): HA 3.977 3.977 4.095 -0.118 RESID 48 (Q): C 177.741 177.741 178.149 -0.408 RESID 48 (Q): CA 58.314 58.314 58.288 0.026 RESID 48 (Q): CB 28.328 28.328 28.398 -0.070 RESID 48 (Q): H 8.645 8.645 8.383 0.262 RESID 49 (Y): N 121.342 121.342 121.993 -0.651 RESID 49 (Y): HA 3.640 3.640 4.082 -0.442 RESID 49 (Y): C 176.021 176.021 177.552 -1.531 RESID 49 (Y): CA 62.109 62.109 61.669 0.440 RESID 49 (Y): CB 38.907 38.907 38.183 0.724 RESID 49 (Y): H 9.105 9.105 8.692 0.413 RESID 50 (M): N 115.522 115.522 117.979 -2.457 RESID 50 (M): HA 4.040 4.040 3.648 0.392 RESID 50 (M): C 179.841 179.841 178.328 1.513 RESID 50 (M): CA 56.623 56.623 56.767 -0.144 RESID 50 (M): CB 30.099 30.099 31.639 -1.540 RESID 50 (M): H 8.060 8.060 8.393 -0.333 RESID 51 (Q): N 118.942 118.942 118.380 0.562 RESID 51 (Q): HA 4.065 4.065 3.888 0.177 RESID 51 (Q): C 178.707 178.707 178.341 0.366 RESID 51 (Q): CA 58.941 58.941 58.986 -0.045 RESID 51 (Q): CB 28.489 28.489 28.489 -0.000 RESID 51 (Q): H 7.830 7.830 7.792 0.038 RESID 52 (Q): N 119.210 119.210 120.620 -1.410 RESID 52 (Q): HA 4.057 4.057 4.276 -0.219 RESID 52 (Q): C 178.738 178.738 178.622 0.116 RESID 52 (Q): CA 58.749 58.749 58.279 0.470 RESID 52 (Q): CB 28.403 28.403 28.476 -0.073 RESID 52 (Q): H 8.187 8.187 8.287 -0.100 RESID 53 (L): N 121.233 121.233 121.219 0.014 RESID 53 (L): HA 3.841 3.841 3.865 -0.024 RESID 53 (L): C 179.191 179.191 178.057 1.134 RESID 53 (L): CA 57.745 57.745 57.756 -0.011 RESID 53 (L): CB 41.866 41.866 41.219 0.647 RESID 53 (L): H 8.441 8.441 8.159 0.282 RESID 54 (Y): N 118.505 118.505 119.438 -0.933 RESID 54 (Y): HA 4.318 4.318 3.913 0.405 RESID 54 (Y): C 177.535 177.535 177.636 -0.101 RESID 54 (Y): CA 60.477 60.477 62.288 -1.811 RESID 54 (Y): CB 37.786 37.786 38.533 -0.747 RESID 54 (Y): H 7.819 7.819 8.247 -0.428 RESID 55 (Q): N 117.299 117.299 118.167 -0.868 RESID 55 (Q): HA 3.899 3.899 4.014 -0.115 RESID 55 (Q): C 179.041 179.041 178.507 0.534 RESID 55 (Q): CA 58.709 58.709 58.921 -0.212 RESID 55 (Q): CB 28.215 28.215 28.669 -0.454 RESID 55 (Q): H 7.735 7.735 8.016 -0.281 RESID 56 (V): N 120.879 120.879 120.375 0.504 RESID 56 (V): HA 3.792 3.792 3.541 0.251 RESID 56 (V): C 178.262 178.262 177.750 0.512 RESID 56 (V): CA 65.942 65.942 66.482 -0.540 RESID 56 (V): CB 31.879 31.879 31.716 0.163 RESID 56 (V): H 8.014 8.014 7.740 0.274 RESID 57 (Q): N 120.513 120.513 119.095 1.418 RESID 57 (Q): HA 4.060 4.060 3.990 0.070 RESID 57 (Q): C 178.772 178.772 178.146 0.626 RESID 57 (Q): CA 58.616 58.616 58.232 0.384 RESID 57 (Q): CB 27.985 27.985 27.834 0.151 RESID 57 (Q): H 8.103 8.103 7.838 0.265 RESID 58 (L): N 121.244 121.244 121.171 0.073 RESID 58 (L): HA 4.005 4.005 3.868 0.137 RESID 58 (L): C 179.134 179.134 177.956 1.178 RESID 58 (L): CA 57.506 57.506 57.590 -0.083 RESID 58 (L): CB 41.803 41.803 41.728 0.075 RESID 58 (L): H 8.176 8.176 8.092 0.084 RESID 59 (A): N 121.608 121.608 120.980 0.628 RESID 59 (A): HA 4.165 4.165 3.874 0.291 RESID 59 (A): C 180.497 180.497 179.795 0.702 RESID 59 (A): CA 54.582 54.582 55.167 -0.585 RESID 59 (A): CB 18.053 18.053 18.032 0.021 RESID 59 (A): H 7.833 7.833 7.970 -0.137 RESID 60 (Q): N 118.335 118.335 117.840 0.495 RESID 60 (Q): HA 4.148 4.148 3.936 0.212 RESID 60 (Q): C 178.334 178.334 178.553 -0.219 RESID 60 (Q): CA 57.977 57.977 58.626 -0.649 RESID 60 (Q): CB 28.435 28.435 28.639 -0.204 RESID 60 (Q): H 8.081 8.081 7.729 0.352 RESID 61 (Q): N 120.206 120.206 120.000 0.206 RESID 61 (Q): HA 4.162 4.162 4.026 0.136 RESID 61 (Q): C 178.002 178.002 178.548 -0.546 RESID 61 (Q): CA 57.905 57.905 58.694 -0.789 RESID 61 (Q): CB 28.579 28.579 28.213 0.366 RESID 61 (Q): H 8.111 8.111 7.875 0.236 RESID 62 (Q): N 118.980 118.980 118.649 0.331 RESID 62 (Q): HA 4.129 4.129 4.039 0.090 RESID 62 (Q): C 177.624 177.624 178.251 -0.627 RESID 62 (Q): CA 57.636 57.636 58.466 -0.830 RESID 62 (Q): CB 28.636 28.636 28.414 0.222 RESID 62 (Q): H 8.203 8.203 8.566 -0.363 RESID 63 (A): N 122.712 122.712 121.903 0.809 RESID 63 (A): HA 4.206 4.206 4.133 0.073 RESID 63 (A): C 178.922 178.922 179.086 -0.164 RESID 63 (A): CA 53.896 53.896 54.403 -0.506 RESID 63 (A): CB 18.459 18.459 18.191 0.268 RESID 63 (A): H 8.004 8.004 7.824 0.180 RESID 64 (A): N 120.813 120.813 120.811 0.002 RESID 64 (A): HA 4.232 4.232 4.109 0.123 RESID 64 (A): C 178.732 178.732 178.968 -0.236 RESID 64 (A): CA 53.516 53.516 54.109 -0.594 RESID 64 (A): CB 18.630 18.630 19.067 -0.437 RESID 64 (A): H 7.837 7.837 7.747 0.090 RESID 65 (L): N 119.196 119.196 119.720 -0.524 RESID 65 (L): HA 4.257 4.257 4.177 0.080 RESID 65 (L): C 178.038 178.038 178.150 -0.112 RESID 65 (L): CA 55.822 55.822 56.695 -0.873 RESID 65 (L): CB 42.264 42.264 41.824 0.440 RESID 65 (L): H 7.765 7.765 7.917 -0.152 RESID 66 (Q): N 119.365 119.365 115.404 3.961 RESID 66 (Q): HA 4.275 4.275 3.921 0.354 RESID 66 (Q): C 176.120 176.120 175.585 0.535 RESID 66 (Q): CA 56.067 56.067 57.227 -1.160 RESID 66 (Q): CB 29.132 29.132 26.721 2.411 RESID 66 (Q): H 7.967 7.967 8.195 -0.228 RESID 67 (K): N 121.521 121.521 117.604 3.917 RESID 67 (K): HA 4.309 4.309 4.371 -0.062 RESID 67 (K): C 176.437 176.437 175.443 0.994 RESID 67 (K): CA 56.389 56.389 56.206 0.183 RESID 67 (K): CB 33.041 33.041 32.891 0.150 RESID 67 (K): H 8.053 8.053 8.072 -0.019 RESID 68 (Q): N 121.970 121.970 120.398 1.572 RESID 68 (Q): HA 4.339 4.339 4.244 0.095 RESID 68 (Q): C 175.120 175.120 176.179 -1.059 RESID 68 (Q): CA 56.000 56.000 56.277 -0.277 RESID 68 (Q): CB 29.498 29.498 27.324 2.174 RESID 68 (Q): H 8.314 8.314 8.234 0.080 N HA C CA CB H RESID 3 (Q): 4.388 0.196 -1.081 -1.165 1.274 0.086 RESID 4 (K): 1.615 -0.189 -0.861 1.470 0.386 0.883 RESID 5 (Q): -2.793 0.102 0.163 0.179 -0.680 0.553 RESID 6 (Q): 0.822 0.044 0.726 0.204 0.507 -0.128 RESID 7 (I): 0.406 -0.256 -0.299 2.301 1.111 0.884 RESID 8 (M): -1.402 -0.037 -1.483 0.122 0.752 0.540 RESID 9 (A): -2.724 0.030 1.414 0.278 -0.132 -0.140 RESID 10 (A): -1.109 0.133 1.739 0.326 0.821 -0.177 RESID 11 (L): 1.772 -0.111 -0.235 0.579 -1.396 0.266 RESID 12 (N): -0.858 0.024 1.406 -1.509 -1.731 0.335 RESID 13 (S): -0.862 0.192 -0.046 -0.604 -0.070 -0.239 RESID 14 (Q): 0.720 0.046 0.883 -0.640 -0.067 -0.210 RESID 15 (T): -1.009 -0.576 0.332 1.134 0.217 0.056 RESID 16 (A): -1.492 0.141 0.896 0.296 0.685 -0.249 RESID 17 (V): -0.882 -0.088 1.027 1.378 0.371 -0.040 RESID 18 (Q): -0.014 0.010 1.353 0.454 0.740 0.354 RESID 19 (F): -1.044 0.278 -0.265 -1.266 -2.341 0.293 RESID 20 (Q): 0.649 0.042 0.206 -0.096 -0.732 0.019 RESID 21 (Q): 0.334 -0.034 0.252 0.457 -0.423 0.146 RESID 22 (Y): -2.552 -0.069 0.495 1.466 0.398 0.009 RESID 23 (A): -0.718 0.120 0.536 0.666 0.300 -0.045 RESID 24 (A): -1.834 -0.169 0.192 0.137 -0.553 0.153 RESID 25 (Q): -1.104 -0.042 -0.300 -0.702 -0.520 -0.369 RESID 26 (Q): 0.541 -0.197 0.048 -0.131 -0.923 0.038 RESID 27 (Y): -2.452 0.168 -0.505 0.576 1.200 -0.368 RESID 28 (P): ----- -0.060 1.311 0.227 -0.510 ----- RESID 29 (G): -2.827 ----- -1.486 0.641 ----- 0.001 RESID 30 (N): -3.789 0.088 -1.765 0.179 0.328 -0.433 RESID 31 (Y): 4.005 -0.474 0.378 1.374 0.665 0.566 RESID 32 (E): 0.398 0.043 0.758 1.244 1.195 1.082 RESID 33 (Q): -2.180 -0.109 0.571 -0.270 0.056 0.004 RESID 34 (Q): -1.985 -0.223 -0.978 0.696 -1.075 -0.263 RESID 35 (Q): -3.689 -0.327 0.115 0.064 -0.257 -0.083 RESID 36 (I): 0.117 -0.088 0.105 -0.012 0.718 -0.611 RESID 37 (L): -0.121 0.260 0.094 -0.125 -0.238 -0.198 RESID 38 (I): -0.573 -0.128 -0.557 1.377 0.737 0.457 RESID 39 (R): -1.968 -0.020 0.147 -0.385 -0.223 -0.738 RESID 40 (Q): 0.632 0.073 0.939 0.383 -0.300 0.160 RESID 41 (L): 0.912 -0.111 0.027 0.291 -1.038 0.621 RESID 42 (Q): 0.562 0.258 1.424 -0.235 -0.797 -0.010 RESID 43 (E): 0.338 0.176 0.696 0.164 -0.274 0.287 RESID 44 (Q): 0.683 -0.179 0.583 0.317 -0.076 -0.075 RESID 45 (H): 0.878 0.000 -0.706 1.162 1.782 1.150 RESID 46 (Y): -1.180 -0.136 -1.310 0.159 -0.732 0.125 RESID 47 (Q): -1.434 -0.098 0.559 -0.293 -0.351 -0.382 RESID 48 (Q): 0.051 -0.118 -0.408 0.026 -0.070 0.262 RESID 49 (Y): -0.651 -0.442 -1.531 0.440 0.724 0.413 RESID 50 (M): -2.457 0.392 1.513 -0.144 -1.540 -0.333 RESID 51 (Q): 0.562 0.177 0.366 -0.045 -0.000 0.038 RESID 52 (Q): -1.410 -0.219 0.116 0.470 -0.073 -0.100 RESID 53 (L): 0.014 -0.024 1.134 -0.011 0.647 0.282 RESID 54 (Y): -0.933 0.405 -0.101 -1.811 -0.747 -0.428 RESID 55 (Q): -0.868 -0.115 0.534 -0.212 -0.454 -0.281 RESID 56 (V): 0.504 0.251 0.512 -0.540 0.163 0.274 RESID 57 (Q): 1.418 0.070 0.626 0.384 0.151 0.265 RESID 58 (L): 0.073 0.137 1.178 -0.083 0.075 0.084 RESID 59 (A): 0.628 0.291 0.702 -0.585 0.021 -0.137 RESID 60 (Q): 0.495 0.212 -0.219 -0.649 -0.204 0.352 RESID 61 (Q): 0.206 0.136 -0.546 -0.789 0.366 0.236 RESID 62 (Q): 0.331 0.090 -0.627 -0.830 0.222 -0.363 RESID 63 (A): 0.809 0.073 -0.164 -0.506 0.268 0.180 RESID 64 (A): 0.002 0.123 -0.236 -0.594 -0.437 0.090 RESID 65 (L): -0.524 0.080 -0.112 -0.873 0.440 -0.152 RESID 66 (Q): 3.961 0.354 0.535 -1.160 2.411 -0.228 RESID 67 (K): 3.917 -0.062 0.994 0.183 0.150 -0.019 RESID 68 (Q): 1.572 0.095 -1.059 -0.277 2.174 0.080 DATA CS_STAT_INFO N RMS: 1.706 ppm Count: 65 Average Difference: 0.233 +/- 1.703 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 68 Average Difference: -0.021 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 67 Average Difference: -0.137 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 0.814 ppm Count: 67 Average Difference: -0.043 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 66 Average Difference: -0.063 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 65 Average Difference: -0.074 +/- 0.374 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.263 0.184 RESID 2 (Q): C 176.144 176.144 177.068 -0.924 RESID 2 (Q): CA 56.209 56.209 58.345 -2.136 RESID 2 (Q): CB 29.459 29.459 28.056 1.403 RESID 3 (Q): N 122.052 122.052 117.766 4.286 RESID 3 (Q): HA 4.323 4.323 4.034 0.289 RESID 3 (Q): C 176.988 176.988 178.297 -1.309 RESID 3 (Q): CA 57.403 57.403 58.767 -1.364 RESID 3 (Q): CB 29.239 29.239 28.177 1.062 RESID 3 (Q): H 8.780 8.780 8.778 0.002 RESID 4 (K): N 121.855 121.855 119.607 2.248 RESID 4 (K): HA 4.004 4.004 4.110 -0.106 RESID 4 (K): C 177.638 177.638 178.533 -0.895 RESID 4 (K): CA 60.239 60.239 59.013 1.226 RESID 4 (K): CB 32.699 32.699 32.256 0.443 RESID 4 (K): H 8.528 8.528 7.595 0.933 RESID 5 (Q): N 116.397 116.397 118.580 -2.183 RESID 5 (Q): HA 3.941 3.941 3.923 0.018 RESID 5 (Q): C 178.761 178.761 178.561 0.200 RESID 5 (Q): CA 59.349 59.349 58.950 0.399 RESID 5 (Q): CB 27.950 27.950 28.340 -0.390 RESID 5 (Q): H 8.223 8.223 7.685 0.538 RESID 6 (Q): N 119.262 119.262 118.330 0.932 RESID 6 (Q): HA 4.128 4.128 4.096 0.032 RESID 6 (Q): C 179.018 179.018 178.416 0.602 RESID 6 (Q): CA 59.089 59.089 58.856 0.233 RESID 6 (Q): CB 28.710 28.710 28.098 0.612 RESID 6 (Q): H 7.848 7.848 7.947 -0.099 RESID 7 (I): N 121.296 121.296 121.619 -0.323 RESID 7 (I): HA 3.583 3.583 3.852 -0.269 RESID 7 (I): C 177.833 177.833 178.165 -0.332 RESID 7 (I): CA 65.129 65.129 62.997 2.132 RESID 7 (I): CB 38.206 38.206 37.090 1.116 RESID 7 (I): H 8.095 8.095 7.250 0.845 RESID 8 (M): N 117.603 117.603 118.986 -1.383 RESID 8 (M): HA 3.985 3.985 4.066 -0.081 RESID 8 (M): C 177.355 177.355 178.555 -1.200 RESID 8 (M): CA 59.932 59.932 59.575 0.357 RESID 8 (M): CB 32.721 32.721 32.030 0.691 RESID 8 (M): H 8.672 8.672 8.316 0.356 RESID 9 (A): N 118.774 118.774 121.622 -2.848 RESID 9 (A): HA 4.046 4.046 4.016 0.030 RESID 9 (A): C 180.546 180.546 179.244 1.302 RESID 9 (A): CA 55.385 55.385 55.271 0.114 RESID 9 (A): CB 17.898 17.898 17.892 0.006 RESID 9 (A): H 7.795 7.795 8.476 -0.681 RESID 10 (A): N 120.854 120.854 121.661 -0.807 RESID 10 (A): HA 4.205 4.205 4.045 0.160 RESID 10 (A): C 181.200 181.200 179.440 1.760 RESID 10 (A): CA 55.012 55.012 54.731 0.281 RESID 10 (A): CB 19.261 19.261 18.440 0.821 RESID 10 (A): H 7.438 7.438 7.608 -0.170 RESID 11 (L): N 120.775 120.775 118.769 2.006 RESID 11 (L): HA 3.748 3.748 3.745 0.003 RESID 11 (L): C 179.041 179.041 179.242 -0.201 RESID 11 (L): CA 58.346 58.346 57.862 0.484 RESID 11 (L): CB 39.977 39.977 41.154 -1.177 RESID 11 (L): H 8.757 8.757 8.680 0.077 RESID 12 (N): N 116.313 116.313 118.163 -1.850 RESID 12 (N): HA 4.564 4.564 4.663 -0.099 RESID 12 (N): C 178.900 178.900 177.858 1.042 RESID 12 (N): CA 54.065 54.065 55.763 -1.698 RESID 12 (N): CB 36.993 36.993 37.911 -0.918 RESID 12 (N): H 8.850 8.850 8.625 0.225 RESID 13 (S): N 114.747 114.747 116.160 -1.413 RESID 13 (S): HA 4.370 4.370 4.187 0.183 RESID 13 (S): C 176.515 176.515 176.747 -0.232 RESID 13 (S): CA 61.141 61.141 61.966 -0.825 RESID 13 (S): CB 63.044 63.044 63.183 -0.139 RESID 13 (S): H 7.672 7.672 8.013 -0.341 RESID 14 (Q): N 119.954 119.954 117.455 2.499 RESID 14 (Q): HA 4.218 4.218 4.187 0.031 RESID 14 (Q): C 178.208 178.208 176.767 1.441 RESID 14 (Q): CA 57.749 57.749 57.910 -0.161 RESID 14 (Q): CB 28.700 28.700 28.517 0.183 RESID 14 (Q): H 7.573 7.573 7.831 -0.258 RESID 15 (T): N 107.493 107.493 106.720 0.773 RESID 15 (T): HA 3.899 3.899 4.469 -0.570 RESID 15 (T): C 174.683 174.683 174.675 0.008 RESID 15 (T): CA 61.551 61.551 59.937 1.615 RESID 15 (T): CB 69.226 69.226 69.933 -0.707 RESID 15 (T): H 7.741 7.741 7.306 0.435 RESID 16 (A): N 124.034 124.034 125.652 -1.618 RESID 16 (A): HA 4.135 4.135 4.046 0.088 RESID 16 (A): C 179.899 179.899 178.654 1.245 RESID 16 (A): CA 56.207 56.207 55.535 0.672 RESID 16 (A): CB 18.724 18.724 18.050 0.674 RESID 16 (A): H 6.873 6.873 7.474 -0.601 RESID 17 (V): N 117.150 117.150 117.954 -0.804 RESID 17 (V): HA 3.714 3.714 3.702 0.012 RESID 17 (V): C 178.537 178.537 177.111 1.426 RESID 17 (V): CA 66.508 66.508 65.299 1.209 RESID 17 (V): CB 31.693 31.693 31.578 0.115 RESID 17 (V): H 8.162 8.162 8.370 -0.208 RESID 18 (Q): N 119.489 119.489 119.657 -0.168 RESID 18 (Q): HA 4.057 4.057 4.232 -0.175 RESID 18 (Q): C 180.429 180.429 178.915 1.514 RESID 18 (Q): CA 59.699 59.699 58.895 0.805 RESID 18 (Q): CB 29.186 29.186 28.555 0.631 RESID 18 (Q): H 8.451 8.451 7.987 0.464 RESID 19 (F): N 117.940 117.940 118.903 -0.963 RESID 19 (F): HA 4.830 4.830 4.409 0.421 RESID 19 (F): C 177.858 177.858 178.337 -0.479 RESID 19 (F): CA 57.029 57.029 58.930 -1.901 RESID 19 (F): CB 35.905 35.905 38.117 -2.212 RESID 19 (F): H 8.924 8.924 8.741 0.183 RESID 20 (Q): N 120.297 120.297 119.428 0.869 RESID 20 (Q): HA 4.106 4.106 3.980 0.126 RESID 20 (Q): C 178.986 178.986 178.652 0.334 RESID 20 (Q): CA 59.563 59.563 59.674 -0.111 RESID 20 (Q): CB 27.895 27.895 28.576 -0.681 RESID 20 (Q): H 8.264 8.264 8.108 0.156 RESID 21 (Q): N 118.595 118.595 119.496 -0.901 RESID 21 (Q): HA 4.082 4.082 4.050 0.032 RESID 21 (Q): C 178.806 178.806 178.646 0.160 RESID 21 (Q): CA 59.170 59.170 59.112 0.058 RESID 21 (Q): CB 28.196 28.196 28.836 -0.640 RESID 21 (Q): H 8.527 8.527 8.471 0.056 RESID 22 (Y): N 119.594 119.594 121.567 -1.973 RESID 22 (Y): HA 4.247 4.247 4.328 -0.081 RESID 22 (Y): C 177.789 177.789 177.382 0.407 RESID 22 (Y): CA 61.712 61.712 60.163 1.549 RESID 22 (Y): CB 38.724 38.724 38.445 0.279 RESID 22 (Y): H 7.843 7.843 8.123 -0.280 RESID 23 (A): N 120.663 120.663 121.458 -0.795 RESID 23 (A): HA 3.857 3.857 3.719 0.138 RESID 23 (A): C 179.319 179.319 178.750 0.569 RESID 23 (A): CA 55.589 55.589 54.902 0.687 RESID 23 (A): CB 18.482 18.482 18.169 0.312 RESID 23 (A): H 8.612 8.612 8.570 0.042 RESID 24 (A): N 119.002 119.002 120.895 -1.893 RESID 24 (A): HA 3.938 3.938 4.092 -0.154 RESID 24 (A): C 178.987 178.987 178.804 0.183 RESID 24 (A): CA 54.317 54.317 54.233 0.085 RESID 24 (A): CB 17.891 17.891 18.442 -0.551 RESID 24 (A): H 8.168 8.168 8.193 -0.025 RESID 25 (Q): N 115.599 115.599 116.759 -1.160 RESID 25 (Q): HA 4.004 4.004 4.044 -0.040 RESID 25 (Q): C 177.818 177.818 178.191 -0.373 RESID 25 (Q): CA 57.454 57.454 58.155 -0.701 RESID 25 (Q): CB 28.455 28.455 28.969 -0.514 RESID 25 (Q): H 7.300 7.300 7.620 -0.320 RESID 26 (Q): N 116.989 116.989 116.489 0.500 RESID 26 (Q): HA 3.704 3.704 3.878 -0.174 RESID 26 (Q): C 175.979 175.979 175.892 0.087 RESID 26 (Q): CA 56.788 56.788 56.806 -0.018 RESID 26 (Q): CB 29.080 29.080 29.696 -0.616 RESID 26 (Q): H 7.401 7.401 7.392 0.009 RESID 27 (Y): N 114.712 114.712 118.049 -3.337 RESID 27 (Y): HA 5.078 5.078 4.886 0.192 RESID 27 (Y): C 172.931 172.931 173.661 -0.730 RESID 27 (Y): CA 55.167 55.167 54.627 0.540 RESID 27 (Y): CB 39.660 39.660 38.371 1.289 RESID 27 (Y): H 7.675 7.675 8.059 -0.384 RESID 28 (P): HA 4.362 4.362 4.344 0.018 RESID 28 (P): C 179.333 179.333 177.896 1.437 RESID 28 (P): CA 64.394 64.394 64.182 0.212 RESID 28 (P): CB 31.254 31.254 32.316 -1.062 RESID 29 (G): N 110.091 110.091 113.288 -3.197 RESID 29 (G): C 173.218 173.218 174.771 -1.553 RESID 29 (G): CA 45.912 45.912 45.281 0.631 RESID 29 (G): H 8.826 8.826 8.760 0.066 RESID 30 (N): N 118.603 118.603 122.048 -3.445 RESID 30 (N): HA 4.999 4.999 4.975 0.024 RESID 30 (N): C 173.977 173.977 174.835 -0.858 RESID 30 (N): CA 51.185 51.185 51.209 -0.024 RESID 30 (N): CB 38.426 38.426 37.157 1.269 RESID 30 (N): H 7.293 7.293 7.824 -0.531 RESID 31 (Y): N 125.240 125.240 126.524 -1.284 RESID 31 (Y): HA 3.898 3.898 4.071 -0.173 RESID 31 (Y): C 177.343 177.343 176.405 0.938 RESID 31 (Y): CA 61.811 61.811 62.915 -1.104 RESID 31 (Y): CB 38.357 38.357 38.684 -0.327 RESID 31 (Y): H 8.509 8.509 7.862 0.647 RESID 32 (E): N 118.993 118.993 116.489 2.504 RESID 32 (E): HA 3.900 3.900 3.597 0.303 RESID 32 (E): C 179.549 179.549 178.613 0.936 RESID 32 (E): CA 60.112 60.112 59.357 0.755 RESID 32 (E): CB 29.168 29.168 27.996 1.172 RESID 32 (E): H 8.714 8.714 8.704 0.010 RESID 33 (Q): N 117.037 117.037 118.955 -1.918 RESID 33 (Q): HA 3.733 3.733 3.855 -0.122 RESID 33 (Q): C 179.119 179.119 178.496 0.623 RESID 33 (Q): CA 57.702 57.702 58.228 -0.526 RESID 33 (Q): CB 27.626 27.626 27.502 0.124 RESID 33 (Q): H 7.536 7.536 8.278 -0.742 RESID 34 (Q): N 117.723 117.723 119.522 -1.799 RESID 34 (Q): HA 3.811 3.811 3.997 -0.186 RESID 34 (Q): C 177.634 177.634 178.526 -0.892 RESID 34 (Q): CA 60.165 60.165 59.354 0.811 RESID 34 (Q): CB 27.501 27.501 28.522 -1.021 RESID 34 (Q): H 7.968 7.968 8.181 -0.213 RESID 35 (Q): N 115.293 115.293 118.770 -3.477 RESID 35 (Q): HA 3.791 3.791 3.959 -0.168 RESID 35 (Q): C 178.757 178.757 178.569 0.188 RESID 35 (Q): CA 58.610 58.610 58.370 0.240 RESID 35 (Q): CB 28.205 28.205 28.123 0.082 RESID 35 (Q): H 7.870 7.870 7.798 0.072 RESID 36 (I): N 120.769 120.769 120.323 0.446 RESID 36 (I): HA 3.564 3.564 3.620 -0.056 RESID 36 (I): C 178.273 178.273 178.181 0.092 RESID 36 (I): CA 65.236 65.236 65.078 0.158 RESID 36 (I): CB 38.373 38.373 37.603 0.770 RESID 36 (I): H 7.503 7.503 7.996 -0.493 RESID 37 (L): N 121.056 121.056 121.413 -0.357 RESID 37 (L): HA 4.309 4.309 4.022 0.287 RESID 37 (L): C 178.348 178.348 178.161 0.187 RESID 37 (L): CA 57.734 57.734 57.889 -0.155 RESID 37 (L): CB 41.516 41.516 41.753 -0.237 RESID 37 (L): H 7.678 7.678 7.752 -0.074 RESID 38 (I): N 119.334 119.334 119.524 -0.190 RESID 38 (I): HA 3.341 3.341 3.399 -0.058 RESID 38 (I): C 177.371 177.371 177.893 -0.522 RESID 38 (I): CA 67.085 67.085 65.590 1.495 RESID 38 (I): CB 38.349 38.349 37.493 0.856 RESID 38 (I): H 8.702 8.702 8.168 0.534 RESID 39 (R): N 117.798 117.798 119.533 -1.735 RESID 39 (R): HA 4.215 4.215 3.957 0.258 RESID 39 (R): C 179.555 179.555 179.106 0.449 RESID 39 (R): CA 59.459 59.459 60.325 -0.866 RESID 39 (R): CB 29.752 29.752 29.933 -0.181 RESID 39 (R): H 7.739 7.739 8.248 -0.509 RESID 40 (Q): N 119.432 119.432 118.524 0.908 RESID 40 (Q): HA 4.137 4.137 4.061 0.076 RESID 40 (Q): C 179.522 179.522 178.642 0.880 RESID 40 (Q): CA 59.260 59.260 58.889 0.371 RESID 40 (Q): CB 28.358 28.358 28.497 -0.140 RESID 40 (Q): H 7.811 7.811 7.697 0.114 RESID 41 (L): N 121.592 121.592 120.454 1.138 RESID 41 (L): HA 3.687 3.687 3.680 0.007 RESID 41 (L): C 178.974 178.974 178.924 0.050 RESID 41 (L): CA 57.963 57.963 57.695 0.268 RESID 41 (L): CB 39.852 39.852 40.837 -0.985 RESID 41 (L): H 8.648 8.648 7.975 0.673 RESID 42 (Q): N 119.054 119.054 118.092 0.962 RESID 42 (Q): HA 4.544 4.544 4.257 0.287 RESID 42 (Q): C 180.176 180.176 178.656 1.520 RESID 42 (Q): CA 59.234 59.234 59.337 -0.103 RESID 42 (Q): CB 27.920 27.920 28.747 -0.827 RESID 42 (Q): H 8.641 8.641 8.404 0.237 RESID 43 (E): N 121.517 121.517 121.262 0.255 RESID 43 (E): HA 4.236 4.236 4.024 0.212 RESID 43 (E): C 179.721 179.721 178.948 0.773 RESID 43 (E): CA 59.667 59.667 59.650 0.017 RESID 43 (E): CB 29.258 29.258 29.459 -0.201 RESID 43 (E): H 8.111 8.111 7.770 0.341 RESID 44 (Q): N 119.240 119.240 118.218 1.022 RESID 44 (Q): HA 4.116 4.116 4.011 0.105 RESID 44 (Q): C 179.012 179.012 178.341 0.671 RESID 44 (Q): CA 59.149 59.149 59.163 -0.014 RESID 44 (Q): CB 28.854 28.854 28.739 0.115 RESID 44 (Q): H 8.372 8.372 8.262 0.110 RESID 45 (H): N 121.705 121.705 120.488 1.217 RESID 45 (H): HA 4.280 4.280 4.284 -0.004 RESID 45 (H): C 176.395 176.395 177.405 -1.010 RESID 45 (H): CA 60.359 60.359 59.077 1.282 RESID 45 (H): CB 32.325 32.325 30.522 1.803 RESID 45 (H): H 9.472 9.472 8.427 1.045 RESID 46 (Y): N 119.039 119.039 120.307 -1.268 RESID 46 (Y): HA 3.849 3.849 4.104 -0.255 RESID 46 (Y): C 176.664 176.664 177.996 -1.332 RESID 46 (Y): CA 62.251 62.251 61.901 0.350 RESID 46 (Y): CB 37.672 37.672 38.491 -0.819 RESID 46 (Y): H 8.253 8.253 8.273 -0.020 RESID 47 (Q): N 116.407 116.407 117.640 -1.233 RESID 47 (Q): HA 3.784 3.784 3.814 -0.030 RESID 47 (Q): C 179.048 179.048 178.407 0.641 RESID 47 (Q): CA 58.949 58.949 59.623 -0.674 RESID 47 (Q): CB 28.181 28.181 28.455 -0.274 RESID 47 (Q): H 7.814 7.814 8.345 -0.531 RESID 48 (Q): N 119.803 119.803 119.486 0.317 RESID 48 (Q): HA 3.977 3.977 4.058 -0.081 RESID 48 (Q): C 177.741 177.741 178.162 -0.421 RESID 48 (Q): CA 58.314 58.314 58.517 -0.203 RESID 48 (Q): CB 28.328 28.328 28.426 -0.098 RESID 48 (Q): H 8.645 8.645 8.530 0.115 RESID 49 (Y): N 121.342 121.342 121.629 -0.287 RESID 49 (Y): HA 3.640 3.640 4.117 -0.477 RESID 49 (Y): C 176.021 176.021 177.527 -1.506 RESID 49 (Y): CA 62.109 62.109 61.385 0.724 RESID 49 (Y): CB 38.907 38.907 38.188 0.719 RESID 49 (Y): H 9.105 9.105 8.413 0.692 RESID 50 (M): N 115.522 115.522 118.313 -2.791 RESID 50 (M): HA 4.040 4.040 3.662 0.379 RESID 50 (M): C 179.841 179.841 178.301 1.540 RESID 50 (M): CA 56.623 56.623 57.014 -0.391 RESID 50 (M): CB 30.099 30.099 31.669 -1.570 RESID 50 (M): H 8.060 8.060 8.227 -0.167 RESID 51 (Q): N 118.942 118.942 117.724 1.218 RESID 51 (Q): HA 4.065 4.065 3.909 0.156 RESID 51 (Q): C 178.707 178.707 178.644 0.063 RESID 51 (Q): CA 58.941 58.941 58.910 0.031 RESID 51 (Q): CB 28.489 28.489 28.041 0.449 RESID 51 (Q): H 7.830 7.830 7.927 -0.097 RESID 52 (Q): N 119.210 119.210 119.794 -0.584 RESID 52 (Q): HA 4.057 4.057 4.123 -0.066 RESID 52 (Q): C 178.738 178.738 178.448 0.290 RESID 52 (Q): CA 58.749 58.749 57.995 0.754 RESID 52 (Q): CB 28.403 28.403 28.320 0.083 RESID 52 (Q): H 8.187 8.187 7.932 0.255 RESID 53 (L): N 121.233 121.233 121.501 -0.268 RESID 53 (L): HA 3.841 3.841 3.853 -0.012 RESID 53 (L): C 179.191 179.191 178.016 1.175 RESID 53 (L): CA 57.745 57.745 57.813 -0.068 RESID 53 (L): CB 41.866 41.866 41.211 0.655 RESID 53 (L): H 8.441 8.441 8.133 0.308 RESID 54 (Y): N 118.505 118.505 119.346 -0.841 RESID 54 (Y): HA 4.318 4.318 3.905 0.413 RESID 54 (Y): C 177.535 177.535 177.478 0.057 RESID 54 (Y): CA 60.477 60.477 62.440 -1.963 RESID 54 (Y): CB 37.786 37.786 38.409 -0.623 RESID 54 (Y): H 7.819 7.819 8.232 -0.413 RESID 55 (Q): N 117.299 117.299 117.771 -0.472 RESID 55 (Q): HA 3.899 3.899 4.067 -0.168 RESID 55 (Q): C 179.041 179.041 178.356 0.685 RESID 55 (Q): CA 58.709 58.709 59.017 -0.309 RESID 55 (Q): CB 28.215 28.215 28.448 -0.233 RESID 55 (Q): H 7.735 7.735 7.706 0.029 RESID 56 (V): N 120.879 120.879 119.870 1.009 RESID 56 (V): HA 3.792 3.792 3.658 0.134 RESID 56 (V): C 178.262 178.262 178.146 0.116 RESID 56 (V): CA 65.942 65.942 66.263 -0.321 RESID 56 (V): CB 31.879 31.879 31.338 0.541 RESID 56 (V): H 8.014 8.014 7.595 0.419 RESID 57 (Q): N 120.513 120.513 119.828 0.685 RESID 57 (Q): HA 4.060 4.060 3.999 0.061 RESID 57 (Q): C 178.772 178.772 178.279 0.493 RESID 57 (Q): CA 58.616 58.616 58.324 0.292 RESID 57 (Q): CB 27.985 27.985 27.669 0.316 RESID 57 (Q): H 8.103 8.103 8.187 -0.084 RESID 58 (L): N 121.244 121.244 121.400 -0.156 RESID 58 (L): HA 4.005 4.005 3.969 0.036 RESID 58 (L): C 179.134 179.134 178.251 0.883 RESID 58 (L): CA 57.506 57.506 57.228 0.278 RESID 58 (L): CB 41.803 41.803 41.267 0.537 RESID 58 (L): H 8.176 8.176 7.810 0.366 RESID 59 (A): N 121.608 121.608 121.258 0.350 RESID 59 (A): HA 4.165 4.165 3.902 0.263 RESID 59 (A): C 180.497 180.497 179.886 0.611 RESID 59 (A): CA 54.582 54.582 55.229 -0.647 RESID 59 (A): CB 18.053 18.053 18.120 -0.068 RESID 59 (A): H 7.833 7.833 8.058 -0.225 RESID 60 (Q): N 118.335 118.335 117.754 0.581 RESID 60 (Q): HA 4.148 4.148 3.914 0.234 RESID 60 (Q): C 178.334 178.334 178.407 -0.073 RESID 60 (Q): CA 57.977 57.977 58.809 -0.832 RESID 60 (Q): CB 28.435 28.435 28.626 -0.191 RESID 60 (Q): H 8.081 8.081 7.818 0.263 RESID 61 (Q): N 120.206 120.206 119.888 0.318 RESID 61 (Q): HA 4.162 4.162 3.950 0.212 RESID 61 (Q): C 178.002 178.002 178.580 -0.578 RESID 61 (Q): CA 57.905 57.905 58.943 -1.038 RESID 61 (Q): CB 28.579 28.579 28.543 0.036 RESID 61 (Q): H 8.111 8.111 8.016 0.095 RESID 62 (Q): N 118.980 118.980 118.170 0.810 RESID 62 (Q): HA 4.129 4.129 4.050 0.079 RESID 62 (Q): C 177.624 177.624 178.272 -0.648 RESID 62 (Q): CA 57.636 57.636 58.556 -0.920 RESID 62 (Q): CB 28.636 28.636 28.424 0.211 RESID 62 (Q): H 8.203 8.203 8.503 -0.300 RESID 63 (A): N 122.712 122.712 121.818 0.894 RESID 63 (A): HA 4.206 4.206 4.147 0.059 RESID 63 (A): C 178.922 178.922 178.910 0.012 RESID 63 (A): CA 53.896 53.896 54.398 -0.501 RESID 63 (A): CB 18.459 18.459 18.163 0.296 RESID 63 (A): H 8.004 8.004 7.840 0.164 RESID 64 (A): N 120.813 120.813 120.743 0.070 RESID 64 (A): HA 4.232 4.232 4.141 0.091 RESID 64 (A): C 178.732 178.732 178.898 -0.166 RESID 64 (A): CA 53.516 53.516 54.047 -0.531 RESID 64 (A): CB 18.630 18.630 19.126 -0.496 RESID 64 (A): H 7.837 7.837 7.601 0.236 RESID 65 (L): N 119.196 119.196 118.786 0.410 RESID 65 (L): HA 4.257 4.257 4.244 0.013 RESID 65 (L): C 178.038 178.038 177.974 0.064 RESID 65 (L): CA 55.822 55.822 56.268 -0.446 RESID 65 (L): CB 42.264 42.264 42.079 0.185 RESID 65 (L): H 7.765 7.765 7.666 0.099 RESID 66 (Q): N 119.365 119.365 114.910 4.455 RESID 66 (Q): HA 4.275 4.275 4.005 0.270 RESID 66 (Q): C 176.120 176.120 175.998 0.122 RESID 66 (Q): CA 56.067 56.067 57.046 -0.979 RESID 66 (Q): CB 29.132 29.132 26.712 2.420 RESID 66 (Q): H 7.967 7.967 8.160 -0.193 RESID 67 (K): N 121.521 121.521 118.681 2.840 RESID 67 (K): HA 4.309 4.309 4.400 -0.091 RESID 67 (K): C 176.437 176.437 176.124 0.313 RESID 67 (K): CA 56.389 56.389 54.726 1.663 RESID 67 (K): CB 33.041 33.041 33.015 0.026 RESID 67 (K): H 8.053 8.053 8.158 -0.105 RESID 68 (Q): N 121.970 121.970 118.300 3.670 RESID 68 (Q): HA 4.339 4.339 3.999 0.340 RESID 68 (Q): C 175.120 175.120 175.400 -0.280 RESID 68 (Q): CA 56.000 56.000 56.726 -0.726 RESID 68 (Q): CB 29.498 29.498 27.357 2.142 RESID 68 (Q): H 8.314 8.314 8.432 -0.118 N HA C CA CB H RESID 3 (Q): 4.286 0.289 -1.309 -1.364 1.062 0.002 RESID 4 (K): 2.248 -0.106 -0.895 1.226 0.443 0.933 RESID 5 (Q): -2.183 0.018 0.200 0.399 -0.390 0.538 RESID 6 (Q): 0.932 0.032 0.602 0.233 0.612 -0.099 RESID 7 (I): -0.323 -0.269 -0.332 2.132 1.116 0.845 RESID 8 (M): -1.383 -0.081 -1.200 0.357 0.691 0.356 RESID 9 (A): -2.848 0.030 1.302 0.114 0.006 -0.681 RESID 10 (A): -0.807 0.160 1.760 0.281 0.821 -0.170 RESID 11 (L): 2.006 0.003 -0.201 0.484 -1.177 0.077 RESID 12 (N): -1.850 -0.099 1.042 -1.698 -0.918 0.225 RESID 13 (S): -1.413 0.183 -0.232 -0.825 -0.139 -0.341 RESID 14 (Q): 2.499 0.031 1.441 -0.161 0.183 -0.258 RESID 15 (T): 0.773 -0.570 0.008 1.615 -0.707 0.435 RESID 16 (A): -1.618 0.088 1.245 0.672 0.674 -0.601 RESID 17 (V): -0.804 0.012 1.426 1.209 0.115 -0.208 RESID 18 (Q): -0.168 -0.175 1.514 0.805 0.631 0.464 RESID 19 (F): -0.963 0.421 -0.479 -1.901 -2.212 0.183 RESID 20 (Q): 0.869 0.126 0.334 -0.111 -0.681 0.156 RESID 21 (Q): -0.901 0.032 0.160 0.058 -0.640 0.056 RESID 22 (Y): -1.973 -0.081 0.407 1.549 0.279 -0.280 RESID 23 (A): -0.795 0.138 0.569 0.687 0.312 0.042 RESID 24 (A): -1.893 -0.154 0.183 0.085 -0.551 -0.025 RESID 25 (Q): -1.160 -0.040 -0.373 -0.701 -0.514 -0.320 RESID 26 (Q): 0.500 -0.174 0.087 -0.018 -0.616 0.009 RESID 27 (Y): -3.337 0.192 -0.730 0.540 1.289 -0.384 RESID 28 (P): ----- 0.018 1.437 0.212 -1.062 ----- RESID 29 (G): -3.197 ----- -1.553 0.631 ----- 0.066 RESID 30 (N): -3.445 0.024 -0.858 -0.024 1.269 -0.531 RESID 31 (Y): -1.284 -0.173 0.938 -1.104 -0.327 0.647 RESID 32 (E): 2.504 0.303 0.936 0.755 1.172 0.010 RESID 33 (Q): -1.918 -0.122 0.623 -0.526 0.124 -0.742 RESID 34 (Q): -1.799 -0.186 -0.892 0.811 -1.021 -0.213 RESID 35 (Q): -3.477 -0.168 0.188 0.240 0.082 0.072 RESID 36 (I): 0.446 -0.056 0.092 0.158 0.770 -0.493 RESID 37 (L): -0.357 0.287 0.187 -0.155 -0.237 -0.074 RESID 38 (I): -0.190 -0.058 -0.522 1.495 0.856 0.534 RESID 39 (R): -1.735 0.258 0.449 -0.866 -0.181 -0.509 RESID 40 (Q): 0.908 0.076 0.880 0.371 -0.140 0.114 RESID 41 (L): 1.138 0.007 0.050 0.268 -0.985 0.673 RESID 42 (Q): 0.962 0.287 1.520 -0.103 -0.827 0.237 RESID 43 (E): 0.255 0.212 0.773 0.017 -0.201 0.341 RESID 44 (Q): 1.022 0.105 0.671 -0.014 0.115 0.110 RESID 45 (H): 1.217 -0.004 -1.010 1.282 1.803 1.045 RESID 46 (Y): -1.268 -0.255 -1.332 0.350 -0.819 -0.020 RESID 47 (Q): -1.233 -0.030 0.641 -0.674 -0.274 -0.531 RESID 48 (Q): 0.317 -0.081 -0.421 -0.203 -0.098 0.115 RESID 49 (Y): -0.287 -0.477 -1.506 0.724 0.719 0.692 RESID 50 (M): -2.791 0.379 1.540 -0.391 -1.570 -0.167 RESID 51 (Q): 1.218 0.156 0.063 0.031 0.449 -0.097 RESID 52 (Q): -0.584 -0.066 0.290 0.754 0.083 0.255 RESID 53 (L): -0.268 -0.012 1.175 -0.068 0.655 0.308 RESID 54 (Y): -0.841 0.413 0.057 -1.963 -0.623 -0.413 RESID 55 (Q): -0.472 -0.168 0.685 -0.309 -0.233 0.029 RESID 56 (V): 1.009 0.134 0.116 -0.321 0.541 0.419 RESID 57 (Q): 0.685 0.061 0.493 0.292 0.316 -0.084 RESID 58 (L): -0.156 0.036 0.883 0.278 0.537 0.366 RESID 59 (A): 0.350 0.263 0.611 -0.647 -0.068 -0.225 RESID 60 (Q): 0.581 0.234 -0.073 -0.832 -0.191 0.263 RESID 61 (Q): 0.318 0.212 -0.578 -1.038 0.036 0.095 RESID 62 (Q): 0.810 0.079 -0.648 -0.920 0.211 -0.300 RESID 63 (A): 0.894 0.059 0.012 -0.501 0.296 0.164 RESID 64 (A): 0.070 0.091 -0.166 -0.531 -0.496 0.236 RESID 65 (L): 0.410 0.013 0.064 -0.446 0.185 0.099 RESID 66 (Q): 4.455 0.270 0.122 -0.979 2.420 -0.193 RESID 67 (K): 2.840 -0.091 0.313 1.663 0.026 -0.105 RESID 68 (Q): 3.670 0.340 -0.280 -0.726 2.142 -0.118 DATA CS_STAT_INFO N RMS: 1.753 ppm Count: 65 Average Difference: 0.147 +/- 1.761 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 68 Average Difference: -0.047 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.829 ppm Count: 67 Average Difference: -0.173 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 67 Average Difference: -0.008 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 66 Average Difference: -0.099 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 65 Average Difference: -0.047 +/- 0.385 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.443 0.004 RESID 2 (Q): C 176.144 176.144 176.257 -0.113 RESID 2 (Q): CA 56.209 56.209 56.413 -0.204 RESID 2 (Q): CB 29.459 29.459 28.717 0.742 RESID 3 (Q): N 122.052 122.052 120.972 1.080 RESID 3 (Q): HA 4.323 4.323 4.030 0.293 RESID 3 (Q): C 176.988 176.988 177.978 -0.990 RESID 3 (Q): CA 57.403 57.403 58.871 -1.468 RESID 3 (Q): CB 29.239 29.239 28.208 1.031 RESID 3 (Q): H 8.780 8.780 8.565 0.215 RESID 4 (K): N 121.855 121.855 119.050 2.805 RESID 4 (K): HA 4.004 4.004 3.998 0.006 RESID 4 (K): C 177.638 177.638 178.448 -0.810 RESID 4 (K): CA 60.239 60.239 59.724 0.515 RESID 4 (K): CB 32.699 32.699 31.943 0.756 RESID 4 (K): H 8.528 8.528 8.400 0.128 RESID 5 (Q): N 116.397 116.397 118.047 -1.650 RESID 5 (Q): HA 3.941 3.941 3.947 -0.006 RESID 5 (Q): C 178.761 178.761 178.471 0.290 RESID 5 (Q): CA 59.349 59.349 58.970 0.379 RESID 5 (Q): CB 27.950 27.950 27.973 -0.023 RESID 5 (Q): H 8.223 8.223 7.681 0.542 RESID 6 (Q): N 119.262 119.262 118.856 0.406 RESID 6 (Q): HA 4.128 4.128 4.087 0.041 RESID 6 (Q): C 179.018 179.018 178.381 0.637 RESID 6 (Q): CA 59.089 59.089 58.754 0.335 RESID 6 (Q): CB 28.710 28.710 28.156 0.554 RESID 6 (Q): H 7.848 7.848 7.715 0.133 RESID 7 (I): N 121.296 121.296 121.716 -0.420 RESID 7 (I): HA 3.583 3.583 3.841 -0.258 RESID 7 (I): C 177.833 177.833 178.257 -0.424 RESID 7 (I): CA 65.129 65.129 63.380 1.749 RESID 7 (I): CB 38.206 38.206 37.071 1.135 RESID 7 (I): H 8.095 8.095 7.330 0.765 RESID 8 (M): N 117.603 117.603 119.197 -1.594 RESID 8 (M): HA 3.985 3.985 4.026 -0.041 RESID 8 (M): C 177.355 177.355 178.614 -1.259 RESID 8 (M): CA 59.932 59.932 59.531 0.401 RESID 8 (M): CB 32.721 32.721 31.961 0.760 RESID 8 (M): H 8.672 8.672 8.536 0.136 RESID 9 (A): N 118.774 118.774 121.468 -2.694 RESID 9 (A): HA 4.046 4.046 3.967 0.079 RESID 9 (A): C 180.546 180.546 179.244 1.302 RESID 9 (A): CA 55.385 55.385 55.320 0.065 RESID 9 (A): CB 17.898 17.898 17.902 -0.004 RESID 9 (A): H 7.795 7.795 8.629 -0.834 RESID 10 (A): N 120.854 120.854 121.473 -0.619 RESID 10 (A): HA 4.205 4.205 4.061 0.144 RESID 10 (A): C 181.200 181.200 179.482 1.718 RESID 10 (A): CA 55.012 55.012 54.693 0.319 RESID 10 (A): CB 19.261 19.261 18.509 0.752 RESID 10 (A): H 7.438 7.438 7.663 -0.225 RESID 11 (L): N 120.775 120.775 118.953 1.822 RESID 11 (L): HA 3.748 3.748 3.759 -0.011 RESID 11 (L): C 179.041 179.041 179.324 -0.283 RESID 11 (L): CA 58.346 58.346 57.832 0.514 RESID 11 (L): CB 39.977 39.977 41.313 -1.336 RESID 11 (L): H 8.757 8.757 8.628 0.129 RESID 12 (N): N 116.313 116.313 116.775 -0.462 RESID 12 (N): HA 4.564 4.564 4.601 -0.037 RESID 12 (N): C 178.900 178.900 176.754 2.146 RESID 12 (N): CA 54.065 54.065 55.525 -1.460 RESID 12 (N): CB 36.993 36.993 38.069 -1.076 RESID 12 (N): H 8.850 8.850 8.521 0.329 RESID 13 (S): N 114.747 114.747 114.948 -0.201 RESID 13 (S): HA 4.370 4.370 4.274 0.096 RESID 13 (S): C 176.515 176.515 176.782 -0.267 RESID 13 (S): CA 61.141 61.141 61.650 -0.509 RESID 13 (S): CB 63.044 63.044 63.379 -0.335 RESID 13 (S): H 7.672 7.672 7.811 -0.139 RESID 14 (Q): N 119.954 119.954 119.164 0.790 RESID 14 (Q): HA 4.218 4.218 4.144 0.074 RESID 14 (Q): C 178.208 178.208 177.145 1.063 RESID 14 (Q): CA 57.749 57.749 58.170 -0.421 RESID 14 (Q): CB 28.700 28.700 28.631 0.069 RESID 14 (Q): H 7.573 7.573 7.937 -0.364 RESID 15 (T): N 107.493 107.493 106.596 0.897 RESID 15 (T): HA 3.899 3.899 4.491 -0.592 RESID 15 (T): C 174.683 174.683 174.672 0.011 RESID 15 (T): CA 61.551 61.551 59.725 1.825 RESID 15 (T): CB 69.226 69.226 69.662 -0.436 RESID 15 (T): H 7.741 7.741 7.367 0.374 RESID 16 (A): N 124.034 124.034 126.156 -2.122 RESID 16 (A): HA 4.135 4.135 4.032 0.103 RESID 16 (A): C 179.899 179.899 178.593 1.306 RESID 16 (A): CA 56.207 56.207 55.726 0.481 RESID 16 (A): CB 18.724 18.724 18.186 0.538 RESID 16 (A): H 6.873 6.873 7.329 -0.456 RESID 17 (V): N 117.150 117.150 117.893 -0.743 RESID 17 (V): HA 3.714 3.714 3.771 -0.057 RESID 17 (V): C 178.537 178.537 177.386 1.151 RESID 17 (V): CA 66.508 66.508 65.174 1.334 RESID 17 (V): CB 31.693 31.693 31.279 0.414 RESID 17 (V): H 8.162 8.162 8.472 -0.310 RESID 18 (Q): N 119.489 119.489 119.687 -0.198 RESID 18 (Q): HA 4.057 4.057 4.028 0.029 RESID 18 (Q): C 180.429 180.429 178.872 1.557 RESID 18 (Q): CA 59.699 59.699 59.356 0.343 RESID 18 (Q): CB 29.186 29.186 28.438 0.748 RESID 18 (Q): H 8.451 8.451 7.945 0.506 RESID 19 (F): N 117.940 117.940 118.705 -0.765 RESID 19 (F): HA 4.830 4.830 4.469 0.361 RESID 19 (F): C 177.858 177.858 178.279 -0.421 RESID 19 (F): CA 57.029 57.029 58.498 -1.469 RESID 19 (F): CB 35.905 35.905 38.187 -2.282 RESID 19 (F): H 8.924 8.924 8.626 0.298 RESID 20 (Q): N 120.297 120.297 119.636 0.661 RESID 20 (Q): HA 4.106 4.106 3.981 0.125 RESID 20 (Q): C 178.986 178.986 178.683 0.303 RESID 20 (Q): CA 59.563 59.563 59.648 -0.085 RESID 20 (Q): CB 27.895 27.895 28.582 -0.687 RESID 20 (Q): H 8.264 8.264 8.094 0.170 RESID 21 (Q): N 118.595 118.595 118.995 -0.400 RESID 21 (Q): HA 4.082 4.082 4.093 -0.011 RESID 21 (Q): C 178.806 178.806 178.513 0.293 RESID 21 (Q): CA 59.170 59.170 58.728 0.442 RESID 21 (Q): CB 28.196 28.196 28.543 -0.347 RESID 21 (Q): H 8.527 8.527 8.506 0.021 RESID 22 (Y): N 119.594 119.594 121.711 -2.117 RESID 22 (Y): HA 4.247 4.247 4.299 -0.052 RESID 22 (Y): C 177.789 177.789 177.433 0.356 RESID 22 (Y): CA 61.712 61.712 60.487 1.225 RESID 22 (Y): CB 38.724 38.724 38.421 0.303 RESID 22 (Y): H 7.843 7.843 8.090 -0.247 RESID 23 (A): N 120.663 120.663 121.273 -0.610 RESID 23 (A): HA 3.857 3.857 3.782 0.075 RESID 23 (A): C 179.319 179.319 178.725 0.594 RESID 23 (A): CA 55.589 55.589 54.893 0.696 RESID 23 (A): CB 18.482 18.482 18.178 0.304 RESID 23 (A): H 8.612 8.612 8.603 0.009 RESID 24 (A): N 119.002 119.002 120.752 -1.750 RESID 24 (A): HA 3.938 3.938 4.110 -0.172 RESID 24 (A): C 178.987 178.987 179.059 -0.072 RESID 24 (A): CA 54.317 54.317 54.074 0.243 RESID 24 (A): CB 17.891 17.891 18.526 -0.635 RESID 24 (A): H 8.168 8.168 7.957 0.211 RESID 25 (Q): N 115.599 115.599 116.917 -1.318 RESID 25 (Q): HA 4.004 4.004 4.004 0.000 RESID 25 (Q): C 177.818 177.818 178.411 -0.593 RESID 25 (Q): CA 57.454 57.454 58.047 -0.593 RESID 25 (Q): CB 28.455 28.455 28.884 -0.429 RESID 25 (Q): H 7.300 7.300 7.718 -0.418 RESID 26 (Q): N 116.989 116.989 116.431 0.558 RESID 26 (Q): HA 3.704 3.704 3.835 -0.131 RESID 26 (Q): C 175.979 175.979 175.993 -0.014 RESID 26 (Q): CA 56.788 56.788 56.998 -0.210 RESID 26 (Q): CB 29.080 29.080 29.383 -0.303 RESID 26 (Q): H 7.401 7.401 7.417 -0.016 RESID 27 (Y): N 114.712 114.712 117.631 -2.919 RESID 27 (Y): HA 5.078 5.078 4.883 0.195 RESID 27 (Y): C 172.931 172.931 173.671 -0.740 RESID 27 (Y): CA 55.167 55.167 54.508 0.659 RESID 27 (Y): CB 39.660 39.660 38.337 1.323 RESID 27 (Y): H 7.675 7.675 7.996 -0.321 RESID 28 (P): HA 4.362 4.362 4.344 0.018 RESID 28 (P): C 179.333 179.333 177.972 1.361 RESID 28 (P): CA 64.394 64.394 64.039 0.355 RESID 28 (P): CB 31.254 31.254 32.370 -1.116 RESID 29 (G): N 110.091 110.091 112.057 -1.966 RESID 29 (G): C 173.218 173.218 174.697 -1.479 RESID 29 (G): CA 45.912 45.912 45.300 0.612 RESID 29 (G): H 8.826 8.826 8.721 0.105 RESID 30 (N): N 118.603 118.603 121.481 -2.878 RESID 30 (N): HA 4.999 4.999 4.924 0.075 RESID 30 (N): C 173.977 173.977 175.294 -1.317 RESID 30 (N): CA 51.185 51.185 51.008 0.178 RESID 30 (N): CB 38.426 38.426 38.021 0.405 RESID 30 (N): H 7.293 7.293 7.649 -0.356 RESID 31 (Y): N 125.240 125.240 128.087 -2.847 RESID 31 (Y): HA 3.898 3.898 4.111 -0.213 RESID 31 (Y): C 177.343 177.343 176.910 0.433 RESID 31 (Y): CA 61.811 61.811 61.910 -0.099 RESID 31 (Y): CB 38.357 38.357 38.587 -0.230 RESID 31 (Y): H 8.509 8.509 8.218 0.291 RESID 32 (E): N 118.993 118.993 118.523 0.470 RESID 32 (E): HA 3.900 3.900 3.760 0.140 RESID 32 (E): C 179.549 179.549 178.903 0.646 RESID 32 (E): CA 60.112 60.112 59.594 0.518 RESID 32 (E): CB 29.168 29.168 29.229 -0.061 RESID 32 (E): H 8.714 8.714 8.341 0.373 RESID 33 (Q): N 117.037 117.037 118.388 -1.351 RESID 33 (Q): HA 3.733 3.733 3.816 -0.083 RESID 33 (Q): C 179.119 179.119 178.613 0.506 RESID 33 (Q): CA 57.702 57.702 58.135 -0.433 RESID 33 (Q): CB 27.626 27.626 28.069 -0.443 RESID 33 (Q): H 7.536 7.536 8.283 -0.747 RESID 34 (Q): N 117.723 117.723 119.639 -1.916 RESID 34 (Q): HA 3.811 3.811 4.012 -0.201 RESID 34 (Q): C 177.634 177.634 178.516 -0.882 RESID 34 (Q): CA 60.165 60.165 59.387 0.778 RESID 34 (Q): CB 27.501 27.501 28.533 -1.032 RESID 34 (Q): H 7.968 7.968 8.330 -0.362 RESID 35 (Q): N 115.293 115.293 118.905 -3.612 RESID 35 (Q): HA 3.791 3.791 3.939 -0.148 RESID 35 (Q): C 178.757 178.757 178.600 0.157 RESID 35 (Q): CA 58.610 58.610 58.457 0.153 RESID 35 (Q): CB 28.205 28.205 28.147 0.058 RESID 35 (Q): H 7.870 7.870 7.949 -0.079 RESID 36 (I): N 120.769 120.769 120.478 0.291 RESID 36 (I): HA 3.564 3.564 3.621 -0.057 RESID 36 (I): C 178.273 178.273 178.153 0.120 RESID 36 (I): CA 65.236 65.236 65.178 0.058 RESID 36 (I): CB 38.373 38.373 37.647 0.726 RESID 36 (I): H 7.503 7.503 7.977 -0.474 RESID 37 (L): N 121.056 121.056 121.316 -0.260 RESID 37 (L): HA 4.309 4.309 4.042 0.267 RESID 37 (L): C 178.348 178.348 178.211 0.137 RESID 37 (L): CA 57.734 57.734 57.783 -0.049 RESID 37 (L): CB 41.516 41.516 41.746 -0.230 RESID 37 (L): H 7.678 7.678 7.808 -0.130 RESID 38 (I): N 119.334 119.334 119.688 -0.354 RESID 38 (I): HA 3.341 3.341 3.419 -0.078 RESID 38 (I): C 177.371 177.371 177.900 -0.529 RESID 38 (I): CA 67.085 67.085 65.660 1.425 RESID 38 (I): CB 38.349 38.349 37.499 0.850 RESID 38 (I): H 8.702 8.702 8.509 0.193 RESID 39 (R): N 117.798 117.798 119.816 -2.018 RESID 39 (R): HA 4.215 4.215 3.961 0.254 RESID 39 (R): C 179.555 179.555 179.097 0.458 RESID 39 (R): CA 59.459 59.459 60.155 -0.696 RESID 39 (R): CB 29.752 29.752 29.934 -0.182 RESID 39 (R): H 7.739 7.739 8.315 -0.576 RESID 40 (Q): N 119.432 119.432 118.826 0.606 RESID 40 (Q): HA 4.137 4.137 4.043 0.094 RESID 40 (Q): C 179.522 179.522 178.628 0.894 RESID 40 (Q): CA 59.260 59.260 58.952 0.308 RESID 40 (Q): CB 28.358 28.358 28.710 -0.353 RESID 40 (Q): H 7.811 7.811 7.579 0.232 RESID 41 (L): N 121.592 121.592 120.258 1.334 RESID 41 (L): HA 3.687 3.687 3.682 0.005 RESID 41 (L): C 178.974 178.974 179.040 -0.066 RESID 41 (L): CA 57.963 57.963 57.634 0.329 RESID 41 (L): CB 39.852 39.852 40.866 -1.014 RESID 41 (L): H 8.648 8.648 8.202 0.446 RESID 42 (Q): N 119.054 119.054 118.458 0.596 RESID 42 (Q): HA 4.544 4.544 4.362 0.182 RESID 42 (Q): C 180.176 180.176 178.767 1.409 RESID 42 (Q): CA 59.234 59.234 59.291 -0.057 RESID 42 (Q): CB 27.920 27.920 28.932 -1.012 RESID 42 (Q): H 8.641 8.641 8.527 0.114 RESID 43 (E): N 121.517 121.517 121.509 0.008 RESID 43 (E): HA 4.236 4.236 4.036 0.200 RESID 43 (E): C 179.721 179.721 179.029 0.692 RESID 43 (E): CA 59.667 59.667 59.791 -0.124 RESID 43 (E): CB 29.258 29.258 29.534 -0.276 RESID 43 (E): H 8.111 8.111 8.245 -0.134 RESID 44 (Q): N 119.240 119.240 117.882 1.358 RESID 44 (Q): HA 4.116 4.116 4.054 0.062 RESID 44 (Q): C 179.012 179.012 178.348 0.664 RESID 44 (Q): CA 59.149 59.149 58.990 0.159 RESID 44 (Q): CB 28.854 28.854 28.772 0.082 RESID 44 (Q): H 8.372 8.372 8.212 0.160 RESID 45 (H): N 121.705 121.705 121.095 0.610 RESID 45 (H): HA 4.280 4.280 4.288 -0.008 RESID 45 (H): C 176.395 176.395 177.336 -0.941 RESID 45 (H): CA 60.359 60.359 59.156 1.203 RESID 45 (H): CB 32.325 32.325 30.523 1.802 RESID 45 (H): H 9.472 9.472 8.187 1.285 RESID 46 (Y): N 119.039 119.039 120.583 -1.544 RESID 46 (Y): HA 3.849 3.849 4.099 -0.250 RESID 46 (Y): C 176.664 176.664 178.041 -1.377 RESID 46 (Y): CA 62.251 62.251 61.769 0.482 RESID 46 (Y): CB 37.672 37.672 38.412 -0.740 RESID 46 (Y): H 8.253 8.253 8.560 -0.307 RESID 47 (Q): N 116.407 116.407 117.523 -1.116 RESID 47 (Q): HA 3.784 3.784 3.755 0.029 RESID 47 (Q): C 179.048 179.048 178.571 0.477 RESID 47 (Q): CA 58.949 58.949 59.292 -0.343 RESID 47 (Q): CB 28.181 28.181 28.148 0.033 RESID 47 (Q): H 7.814 7.814 8.353 -0.539 RESID 48 (Q): N 119.803 119.803 119.598 0.205 RESID 48 (Q): HA 3.977 3.977 4.093 -0.116 RESID 48 (Q): C 177.741 177.741 178.309 -0.568 RESID 48 (Q): CA 58.314 58.314 58.315 -0.001 RESID 48 (Q): CB 28.328 28.328 28.415 -0.087 RESID 48 (Q): H 8.645 8.645 8.535 0.110 RESID 49 (Y): N 121.342 121.342 121.450 -0.108 RESID 49 (Y): HA 3.640 3.640 4.184 -0.544 RESID 49 (Y): C 176.021 176.021 177.556 -1.535 RESID 49 (Y): CA 62.109 62.109 60.988 1.121 RESID 49 (Y): CB 38.907 38.907 38.247 0.660 RESID 49 (Y): H 9.105 9.105 8.498 0.607 RESID 50 (M): N 115.522 115.522 118.393 -2.871 RESID 50 (M): HA 4.040 4.040 3.492 0.548 RESID 50 (M): C 179.841 179.841 178.281 1.560 RESID 50 (M): CA 56.623 56.623 58.571 -1.948 RESID 50 (M): CB 30.099 30.099 32.127 -2.027 RESID 50 (M): H 8.060 8.060 8.330 -0.270 RESID 51 (Q): N 118.942 118.942 117.673 1.269 RESID 51 (Q): HA 4.065 4.065 3.953 0.112 RESID 51 (Q): C 178.707 178.707 178.803 -0.096 RESID 51 (Q): CA 58.941 58.941 58.742 0.199 RESID 51 (Q): CB 28.489 28.489 28.005 0.484 RESID 51 (Q): H 7.830 7.830 7.920 -0.090 RESID 52 (Q): N 119.210 119.210 119.845 -0.635 RESID 52 (Q): HA 4.057 4.057 4.143 -0.086 RESID 52 (Q): C 178.738 178.738 178.587 0.151 RESID 52 (Q): CA 58.749 58.749 58.055 0.694 RESID 52 (Q): CB 28.403 28.403 28.653 -0.250 RESID 52 (Q): H 8.187 8.187 7.800 0.387 RESID 53 (L): N 121.233 121.233 121.672 -0.439 RESID 53 (L): HA 3.841 3.841 3.897 -0.056 RESID 53 (L): C 179.191 179.191 178.193 0.998 RESID 53 (L): CA 57.745 57.745 57.769 -0.024 RESID 53 (L): CB 41.866 41.866 41.206 0.660 RESID 53 (L): H 8.441 8.441 8.177 0.264 RESID 54 (Y): N 118.505 118.505 118.827 -0.322 RESID 54 (Y): HA 4.318 4.318 3.903 0.415 RESID 54 (Y): C 177.535 177.535 177.583 -0.048 RESID 54 (Y): CA 60.477 60.477 62.354 -1.877 RESID 54 (Y): CB 37.786 37.786 38.202 -0.416 RESID 54 (Y): H 7.819 7.819 8.316 -0.497 RESID 55 (Q): N 117.299 117.299 117.962 -0.663 RESID 55 (Q): HA 3.899 3.899 4.074 -0.175 RESID 55 (Q): C 179.041 179.041 178.393 0.648 RESID 55 (Q): CA 58.709 58.709 58.924 -0.215 RESID 55 (Q): CB 28.215 28.215 28.583 -0.368 RESID 55 (Q): H 7.735 7.735 7.710 0.025 RESID 56 (V): N 120.879 120.879 120.289 0.590 RESID 56 (V): HA 3.792 3.792 3.575 0.217 RESID 56 (V): C 178.262 178.262 177.821 0.441 RESID 56 (V): CA 65.942 65.942 66.438 -0.496 RESID 56 (V): CB 31.879 31.879 31.762 0.117 RESID 56 (V): H 8.014 8.014 7.808 0.206 RESID 57 (Q): N 120.513 120.513 119.556 0.957 RESID 57 (Q): HA 4.060 4.060 4.014 0.046 RESID 57 (Q): C 178.772 178.772 178.195 0.577 RESID 57 (Q): CA 58.616 58.616 58.360 0.256 RESID 57 (Q): CB 27.985 27.985 27.873 0.112 RESID 57 (Q): H 8.103 8.103 8.253 -0.150 RESID 58 (L): N 121.244 121.244 122.505 -1.261 RESID 58 (L): HA 4.005 4.005 4.149 -0.144 RESID 58 (L): C 179.134 179.134 178.380 0.754 RESID 58 (L): CA 57.506 57.506 57.072 0.434 RESID 58 (L): CB 41.803 41.803 41.462 0.341 RESID 58 (L): H 8.176 8.176 7.925 0.251 RESID 59 (A): N 121.608 121.608 121.260 0.348 RESID 59 (A): HA 4.165 4.165 3.901 0.264 RESID 59 (A): C 180.497 180.497 179.862 0.635 RESID 59 (A): CA 54.582 54.582 55.239 -0.657 RESID 59 (A): CB 18.053 18.053 18.097 -0.044 RESID 59 (A): H 7.833 7.833 8.052 -0.219 RESID 60 (Q): N 118.335 118.335 117.804 0.531 RESID 60 (Q): HA 4.148 4.148 3.892 0.256 RESID 60 (Q): C 178.334 178.334 178.487 -0.153 RESID 60 (Q): CA 57.977 57.977 58.817 -0.840 RESID 60 (Q): CB 28.435 28.435 28.605 -0.170 RESID 60 (Q): H 8.081 8.081 7.823 0.258 RESID 61 (Q): N 120.206 120.206 119.475 0.731 RESID 61 (Q): HA 4.162 4.162 3.974 0.188 RESID 61 (Q): C 178.002 178.002 178.610 -0.608 RESID 61 (Q): CA 57.905 57.905 58.769 -0.864 RESID 61 (Q): CB 28.579 28.579 28.546 0.033 RESID 61 (Q): H 8.111 8.111 7.978 0.133 RESID 62 (Q): N 118.980 118.980 118.825 0.155 RESID 62 (Q): HA 4.129 4.129 4.001 0.128 RESID 62 (Q): C 177.624 177.624 178.276 -0.652 RESID 62 (Q): CA 57.636 57.636 58.935 -1.299 RESID 62 (Q): CB 28.636 28.636 28.520 0.116 RESID 62 (Q): H 8.203 8.203 8.433 -0.230 RESID 63 (A): N 122.712 122.712 121.429 1.283 RESID 63 (A): HA 4.206 4.206 4.183 0.023 RESID 63 (A): C 178.922 178.922 178.739 0.183 RESID 63 (A): CA 53.896 53.896 54.242 -0.346 RESID 63 (A): CB 18.459 18.459 18.129 0.330 RESID 63 (A): H 8.004 8.004 7.952 0.052 RESID 64 (A): N 120.813 120.813 120.640 0.173 RESID 64 (A): HA 4.232 4.232 4.182 0.050 RESID 64 (A): C 178.732 178.732 178.381 0.351 RESID 64 (A): CA 53.516 53.516 54.102 -0.587 RESID 64 (A): CB 18.630 18.630 19.166 -0.536 RESID 64 (A): H 7.837 7.837 7.722 0.115 RESID 65 (L): N 119.196 119.196 118.931 0.265 RESID 65 (L): HA 4.257 4.257 4.299 -0.042 RESID 65 (L): C 178.038 178.038 177.590 0.448 RESID 65 (L): CA 55.822 55.822 55.737 0.085 RESID 65 (L): CB 42.264 42.264 42.201 0.063 RESID 65 (L): H 7.765 7.765 7.318 0.447 RESID 66 (Q): N 119.365 119.365 115.843 3.522 RESID 66 (Q): HA 4.275 4.275 3.874 0.401 RESID 66 (Q): C 176.120 176.120 175.600 0.520 RESID 66 (Q): CA 56.067 56.067 57.039 -0.972 RESID 66 (Q): CB 29.132 29.132 26.704 2.428 RESID 66 (Q): H 7.967 7.967 8.490 -0.523 RESID 67 (K): N 121.521 121.521 117.553 3.968 RESID 67 (K): HA 4.309 4.309 4.383 -0.074 RESID 67 (K): C 176.437 176.437 174.938 1.499 RESID 67 (K): CA 56.389 56.389 56.098 0.291 RESID 67 (K): CB 33.041 33.041 33.374 -0.333 RESID 67 (K): H 8.053 8.053 8.192 -0.139 RESID 68 (Q): N 121.970 121.970 118.899 3.071 RESID 68 (Q): HA 4.339 4.339 4.495 -0.156 RESID 68 (Q): C 175.120 175.120 175.356 -0.236 RESID 68 (Q): CA 56.000 56.000 55.681 0.319 RESID 68 (Q): CB 29.498 29.498 29.766 -0.268 RESID 68 (Q): H 8.314 8.314 8.062 0.252 N HA C CA CB H RESID 3 (Q): 1.080 0.293 -0.990 -1.468 1.031 0.215 RESID 4 (K): 2.805 0.006 -0.810 0.515 0.756 0.128 RESID 5 (Q): -1.650 -0.006 0.290 0.379 -0.023 0.542 RESID 6 (Q): 0.406 0.041 0.637 0.335 0.554 0.133 RESID 7 (I): -0.420 -0.258 -0.424 1.749 1.135 0.765 RESID 8 (M): -1.594 -0.041 -1.259 0.401 0.760 0.136 RESID 9 (A): -2.694 0.079 1.302 0.065 -0.004 -0.834 RESID 10 (A): -0.619 0.144 1.718 0.319 0.752 -0.225 RESID 11 (L): 1.822 -0.011 -0.283 0.514 -1.336 0.129 RESID 12 (N): -0.462 -0.037 2.146 -1.460 -1.076 0.329 RESID 13 (S): -0.201 0.096 -0.267 -0.509 -0.335 -0.139 RESID 14 (Q): 0.790 0.074 1.063 -0.421 0.069 -0.364 RESID 15 (T): 0.897 -0.592 0.011 1.825 -0.436 0.374 RESID 16 (A): -2.122 0.103 1.306 0.481 0.538 -0.456 RESID 17 (V): -0.743 -0.057 1.151 1.334 0.414 -0.310 RESID 18 (Q): -0.198 0.029 1.557 0.343 0.748 0.506 RESID 19 (F): -0.765 0.361 -0.421 -1.469 -2.282 0.298 RESID 20 (Q): 0.661 0.125 0.303 -0.085 -0.687 0.170 RESID 21 (Q): -0.400 -0.011 0.293 0.442 -0.347 0.021 RESID 22 (Y): -2.117 -0.052 0.356 1.225 0.303 -0.247 RESID 23 (A): -0.610 0.075 0.594 0.696 0.304 0.009 RESID 24 (A): -1.750 -0.172 -0.072 0.243 -0.635 0.211 RESID 25 (Q): -1.318 0.000 -0.593 -0.593 -0.429 -0.418 RESID 26 (Q): 0.558 -0.131 -0.014 -0.210 -0.303 -0.016 RESID 27 (Y): -2.919 0.195 -0.740 0.659 1.323 -0.321 RESID 28 (P): ----- 0.018 1.361 0.355 -1.116 ----- RESID 29 (G): -1.966 ----- -1.479 0.612 ----- 0.105 RESID 30 (N): -2.878 0.075 -1.317 0.178 0.405 -0.356 RESID 31 (Y): -2.847 -0.213 0.433 -0.099 -0.230 0.291 RESID 32 (E): 0.470 0.140 0.646 0.518 -0.061 0.373 RESID 33 (Q): -1.351 -0.083 0.506 -0.433 -0.443 -0.747 RESID 34 (Q): -1.916 -0.201 -0.882 0.778 -1.032 -0.362 RESID 35 (Q): -3.612 -0.148 0.157 0.153 0.058 -0.079 RESID 36 (I): 0.291 -0.057 0.120 0.058 0.726 -0.474 RESID 37 (L): -0.260 0.267 0.137 -0.049 -0.230 -0.130 RESID 38 (I): -0.354 -0.078 -0.529 1.425 0.850 0.193 RESID 39 (R): -2.018 0.254 0.458 -0.696 -0.182 -0.576 RESID 40 (Q): 0.606 0.094 0.894 0.308 -0.353 0.232 RESID 41 (L): 1.334 0.005 -0.066 0.329 -1.014 0.446 RESID 42 (Q): 0.596 0.182 1.409 -0.057 -1.012 0.114 RESID 43 (E): 0.008 0.200 0.692 -0.124 -0.276 -0.134 RESID 44 (Q): 1.358 0.062 0.664 0.159 0.082 0.160 RESID 45 (H): 0.610 -0.008 -0.941 1.203 1.802 1.285 RESID 46 (Y): -1.544 -0.250 -1.377 0.482 -0.740 -0.307 RESID 47 (Q): -1.116 0.029 0.477 -0.343 0.033 -0.539 RESID 48 (Q): 0.205 -0.116 -0.568 -0.001 -0.087 0.110 RESID 49 (Y): -0.108 -0.544 -1.535 1.121 0.660 0.607 RESID 50 (M): -2.871 0.548 1.560 -1.948 -2.027 -0.270 RESID 51 (Q): 1.269 0.112 -0.096 0.199 0.484 -0.090 RESID 52 (Q): -0.635 -0.086 0.151 0.694 -0.250 0.387 RESID 53 (L): -0.439 -0.056 0.998 -0.024 0.660 0.264 RESID 54 (Y): -0.322 0.415 -0.048 -1.877 -0.416 -0.497 RESID 55 (Q): -0.663 -0.175 0.648 -0.215 -0.368 0.025 RESID 56 (V): 0.590 0.217 0.441 -0.496 0.117 0.206 RESID 57 (Q): 0.957 0.046 0.577 0.256 0.112 -0.150 RESID 58 (L): -1.261 -0.144 0.754 0.434 0.341 0.251 RESID 59 (A): 0.348 0.264 0.635 -0.657 -0.044 -0.219 RESID 60 (Q): 0.531 0.256 -0.153 -0.840 -0.170 0.258 RESID 61 (Q): 0.731 0.188 -0.608 -0.864 0.033 0.133 RESID 62 (Q): 0.155 0.128 -0.652 -1.299 0.116 -0.230 RESID 63 (A): 1.283 0.023 0.183 -0.346 0.330 0.052 RESID 64 (A): 0.173 0.050 0.351 -0.587 -0.536 0.115 RESID 65 (L): 0.265 -0.042 0.448 0.085 0.063 0.447 RESID 66 (Q): 3.522 0.401 0.520 -0.972 2.428 -0.523 RESID 67 (K): 3.968 -0.074 1.499 0.291 -0.333 -0.139 RESID 68 (Q): 3.071 -0.156 -0.236 0.319 -0.268 0.252 DATA CS_STAT_INFO N RMS: 1.559 ppm Count: 65 Average Difference: 0.237 +/- 1.553 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 68 Average Difference: -0.037 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 67 Average Difference: -0.194 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 0.778 ppm Count: 67 Average Difference: -0.047 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 0.778 ppm Count: 66 Average Difference: 0.005 +/- 0.784 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 65 Average Difference: -0.017 +/- 0.375 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.315 0.132 RESID 2 (Q): C 176.144 176.144 177.383 -1.239 RESID 2 (Q): CA 56.209 56.209 56.751 -0.542 RESID 2 (Q): CB 29.459 29.459 28.793 0.666 RESID 3 (Q): N 122.052 122.052 119.138 2.914 RESID 3 (Q): HA 4.323 4.323 4.018 0.305 RESID 3 (Q): C 176.988 176.988 177.272 -0.284 RESID 3 (Q): CA 57.403 57.403 58.187 -0.784 RESID 3 (Q): CB 29.239 29.239 27.994 1.245 RESID 3 (Q): H 8.780 8.780 8.727 0.053 RESID 4 (K): N 121.855 121.855 120.592 1.263 RESID 4 (K): HA 4.004 4.004 4.093 -0.089 RESID 4 (K): C 177.638 177.638 178.443 -0.805 RESID 4 (K): CA 60.239 60.239 58.702 1.537 RESID 4 (K): CB 32.699 32.699 32.046 0.653 RESID 4 (K): H 8.528 8.528 8.103 0.425 RESID 5 (Q): N 116.397 116.397 118.535 -2.138 RESID 5 (Q): HA 3.941 3.941 3.848 0.093 RESID 5 (Q): C 178.761 178.761 178.499 0.262 RESID 5 (Q): CA 59.349 59.349 59.094 0.255 RESID 5 (Q): CB 27.950 27.950 28.551 -0.601 RESID 5 (Q): H 8.223 8.223 7.872 0.351 RESID 6 (Q): N 119.262 119.262 118.184 1.078 RESID 6 (Q): HA 4.128 4.128 4.082 0.046 RESID 6 (Q): C 179.018 179.018 178.457 0.561 RESID 6 (Q): CA 59.089 59.089 58.502 0.587 RESID 6 (Q): CB 28.710 28.710 28.122 0.588 RESID 6 (Q): H 7.848 7.848 7.781 0.067 RESID 7 (I): N 121.296 121.296 121.232 0.064 RESID 7 (I): HA 3.583 3.583 3.824 -0.241 RESID 7 (I): C 177.833 177.833 178.018 -0.185 RESID 7 (I): CA 65.129 65.129 62.675 2.454 RESID 7 (I): CB 38.206 38.206 37.166 1.040 RESID 7 (I): H 8.095 8.095 7.259 0.836 RESID 8 (M): N 117.603 117.603 118.821 -1.218 RESID 8 (M): HA 3.985 3.985 3.975 0.010 RESID 8 (M): C 177.355 177.355 178.738 -1.383 RESID 8 (M): CA 59.932 59.932 59.576 0.356 RESID 8 (M): CB 32.721 32.721 32.024 0.697 RESID 8 (M): H 8.672 8.672 8.150 0.522 RESID 9 (A): N 118.774 118.774 121.530 -2.756 RESID 9 (A): HA 4.046 4.046 4.000 0.046 RESID 9 (A): C 180.546 180.546 179.232 1.314 RESID 9 (A): CA 55.385 55.385 55.149 0.236 RESID 9 (A): CB 17.898 17.898 17.935 -0.037 RESID 9 (A): H 7.795 7.795 8.186 -0.391 RESID 10 (A): N 120.854 120.854 121.237 -0.383 RESID 10 (A): HA 4.205 4.205 4.105 0.100 RESID 10 (A): C 181.200 181.200 179.366 1.834 RESID 10 (A): CA 55.012 55.012 54.479 0.533 RESID 10 (A): CB 19.261 19.261 18.539 0.722 RESID 10 (A): H 7.438 7.438 7.442 -0.004 RESID 11 (L): N 120.775 120.775 118.539 2.236 RESID 11 (L): HA 3.748 3.748 3.746 0.002 RESID 11 (L): C 179.041 179.041 179.162 -0.121 RESID 11 (L): CA 58.346 58.346 57.904 0.442 RESID 11 (L): CB 39.977 39.977 41.155 -1.178 RESID 11 (L): H 8.757 8.757 8.374 0.383 RESID 12 (N): N 116.313 116.313 118.174 -1.861 RESID 12 (N): HA 4.564 4.564 4.484 0.080 RESID 12 (N): C 178.900 178.900 177.637 1.263 RESID 12 (N): CA 54.065 54.065 56.117 -2.053 RESID 12 (N): CB 36.993 36.993 38.709 -1.716 RESID 12 (N): H 8.850 8.850 8.376 0.474 RESID 13 (S): N 114.747 114.747 116.243 -1.496 RESID 13 (S): HA 4.370 4.370 4.106 0.264 RESID 13 (S): C 176.515 176.515 176.892 -0.377 RESID 13 (S): CA 61.141 61.141 61.251 -0.110 RESID 13 (S): CB 63.044 63.044 63.178 -0.134 RESID 13 (S): H 7.672 7.672 7.698 -0.026 RESID 14 (Q): N 119.954 119.954 118.646 1.308 RESID 14 (Q): HA 4.218 4.218 4.193 0.025 RESID 14 (Q): C 178.208 178.208 177.276 0.932 RESID 14 (Q): CA 57.749 57.749 58.139 -0.390 RESID 14 (Q): CB 28.700 28.700 28.712 -0.012 RESID 14 (Q): H 7.573 7.573 7.683 -0.110 RESID 15 (T): N 107.493 107.493 108.862 -1.369 RESID 15 (T): HA 3.899 3.899 4.261 -0.362 RESID 15 (T): C 174.683 174.683 174.673 0.010 RESID 15 (T): CA 61.551 61.551 60.810 0.741 RESID 15 (T): CB 69.226 69.226 68.998 0.228 RESID 15 (T): H 7.741 7.741 7.432 0.309 RESID 16 (A): N 124.034 124.034 125.928 -1.894 RESID 16 (A): HA 4.135 4.135 4.017 0.118 RESID 16 (A): C 179.899 179.899 178.952 0.947 RESID 16 (A): CA 56.207 56.207 55.712 0.495 RESID 16 (A): CB 18.724 18.724 18.099 0.625 RESID 16 (A): H 6.873 6.873 7.147 -0.274 RESID 17 (V): N 117.150 117.150 117.812 -0.662 RESID 17 (V): HA 3.714 3.714 3.744 -0.030 RESID 17 (V): C 178.537 178.537 177.443 1.094 RESID 17 (V): CA 66.508 66.508 64.984 1.524 RESID 17 (V): CB 31.693 31.693 31.775 -0.082 RESID 17 (V): H 8.162 8.162 8.366 -0.204 RESID 18 (Q): N 119.489 119.489 119.675 -0.186 RESID 18 (Q): HA 4.057 4.057 4.025 0.032 RESID 18 (Q): C 180.429 180.429 178.870 1.559 RESID 18 (Q): CA 59.699 59.699 59.325 0.374 RESID 18 (Q): CB 29.186 29.186 28.435 0.751 RESID 18 (Q): H 8.451 8.451 7.982 0.469 RESID 19 (F): N 117.940 117.940 118.723 -0.783 RESID 19 (F): HA 4.830 4.830 4.476 0.354 RESID 19 (F): C 177.858 177.858 178.251 -0.393 RESID 19 (F): CA 57.029 57.029 58.659 -1.630 RESID 19 (F): CB 35.905 35.905 38.196 -2.291 RESID 19 (F): H 8.924 8.924 8.725 0.199 RESID 20 (Q): N 120.297 120.297 119.329 0.968 RESID 20 (Q): HA 4.106 4.106 4.044 0.062 RESID 20 (Q): C 178.986 178.986 178.733 0.253 RESID 20 (Q): CA 59.563 59.563 59.555 0.008 RESID 20 (Q): CB 27.895 27.895 28.509 -0.614 RESID 20 (Q): H 8.264 8.264 8.100 0.164 RESID 21 (Q): N 118.595 118.595 119.156 -0.561 RESID 21 (Q): HA 4.082 4.082 4.087 -0.005 RESID 21 (Q): C 178.806 178.806 178.627 0.179 RESID 21 (Q): CA 59.170 59.170 58.940 0.230 RESID 21 (Q): CB 28.196 28.196 28.950 -0.754 RESID 21 (Q): H 8.527 8.527 8.293 0.234 RESID 22 (Y): N 119.594 119.594 121.024 -1.430 RESID 22 (Y): HA 4.247 4.247 4.155 0.092 RESID 22 (Y): C 177.789 177.789 177.035 0.754 RESID 22 (Y): CA 61.712 61.712 60.458 1.254 RESID 22 (Y): CB 38.724 38.724 38.374 0.349 RESID 22 (Y): H 7.843 7.843 8.033 -0.190 RESID 23 (A): N 120.663 120.663 121.402 -0.739 RESID 23 (A): HA 3.857 3.857 3.753 0.104 RESID 23 (A): C 179.319 179.319 178.673 0.646 RESID 23 (A): CA 55.589 55.589 54.938 0.651 RESID 23 (A): CB 18.482 18.482 18.174 0.308 RESID 23 (A): H 8.612 8.612 8.728 -0.116 RESID 24 (A): N 119.002 119.002 119.732 -0.730 RESID 24 (A): HA 3.938 3.938 4.136 -0.198 RESID 24 (A): C 178.987 178.987 178.881 0.106 RESID 24 (A): CA 54.317 54.317 54.239 0.078 RESID 24 (A): CB 17.891 17.891 18.485 -0.594 RESID 24 (A): H 8.168 8.168 7.928 0.240 RESID 25 (Q): N 115.599 115.599 116.844 -1.245 RESID 25 (Q): HA 4.004 4.004 4.054 -0.050 RESID 25 (Q): C 177.818 177.818 178.050 -0.232 RESID 25 (Q): CA 57.454 57.454 58.093 -0.639 RESID 25 (Q): CB 28.455 28.455 28.733 -0.278 RESID 25 (Q): H 7.300 7.300 7.442 -0.142 RESID 26 (Q): N 116.989 116.989 116.457 0.532 RESID 26 (Q): HA 3.704 3.704 3.878 -0.174 RESID 26 (Q): C 175.979 175.979 175.959 0.020 RESID 26 (Q): CA 56.788 56.788 56.992 -0.204 RESID 26 (Q): CB 29.080 29.080 29.665 -0.585 RESID 26 (Q): H 7.401 7.401 7.281 0.120 RESID 27 (Y): N 114.712 114.712 117.856 -3.144 RESID 27 (Y): HA 5.078 5.078 4.869 0.209 RESID 27 (Y): C 172.931 172.931 173.648 -0.717 RESID 27 (Y): CA 55.167 55.167 54.730 0.437 RESID 27 (Y): CB 39.660 39.660 38.425 1.235 RESID 27 (Y): H 7.675 7.675 8.109 -0.434 RESID 28 (P): HA 4.362 4.362 4.367 -0.005 RESID 28 (P): C 179.333 179.333 178.233 1.100 RESID 28 (P): CA 64.394 64.394 63.722 0.671 RESID 28 (P): CB 31.254 31.254 32.275 -1.021 RESID 29 (G): N 110.091 110.091 113.144 -3.053 RESID 29 (G): C 173.218 173.218 174.565 -1.347 RESID 29 (G): CA 45.912 45.912 45.931 -0.019 RESID 29 (G): H 8.826 8.826 8.812 0.014 RESID 30 (N): N 118.603 118.603 122.448 -3.845 RESID 30 (N): HA 4.999 4.999 4.883 0.116 RESID 30 (N): C 173.977 173.977 175.575 -1.598 RESID 30 (N): CA 51.185 51.185 51.484 -0.299 RESID 30 (N): CB 38.426 38.426 37.045 1.381 RESID 30 (N): H 7.293 7.293 7.574 -0.281 RESID 31 (Y): N 125.240 125.240 121.278 3.962 RESID 31 (Y): HA 3.898 3.898 4.474 -0.576 RESID 31 (Y): C 177.343 177.343 176.948 0.395 RESID 31 (Y): CA 61.811 61.811 60.522 1.289 RESID 31 (Y): CB 38.357 38.357 37.544 0.813 RESID 31 (Y): H 8.509 8.509 7.876 0.633 RESID 32 (E): N 118.993 118.993 119.155 -0.162 RESID 32 (E): HA 3.900 3.900 3.788 0.112 RESID 32 (E): C 179.549 179.549 178.917 0.632 RESID 32 (E): CA 60.112 60.112 59.027 1.085 RESID 32 (E): CB 29.168 29.168 27.801 1.367 RESID 32 (E): H 8.714 8.714 7.738 0.976 RESID 33 (Q): N 117.037 117.037 118.921 -1.884 RESID 33 (Q): HA 3.733 3.733 3.851 -0.118 RESID 33 (Q): C 179.119 179.119 178.537 0.582 RESID 33 (Q): CA 57.702 57.702 58.098 -0.396 RESID 33 (Q): CB 27.626 27.626 27.493 0.133 RESID 33 (Q): H 7.536 7.536 7.646 -0.110 RESID 34 (Q): N 117.723 117.723 119.829 -2.106 RESID 34 (Q): HA 3.811 3.811 4.044 -0.233 RESID 34 (Q): C 177.634 177.634 178.618 -0.984 RESID 34 (Q): CA 60.165 60.165 59.501 0.664 RESID 34 (Q): CB 27.501 27.501 28.601 -1.100 RESID 34 (Q): H 7.968 7.968 8.390 -0.422 RESID 35 (Q): N 115.293 115.293 118.936 -3.643 RESID 35 (Q): HA 3.791 3.791 4.121 -0.330 RESID 35 (Q): C 178.757 178.757 178.656 0.101 RESID 35 (Q): CA 58.610 58.610 58.671 -0.061 RESID 35 (Q): CB 28.205 28.205 28.516 -0.311 RESID 35 (Q): H 7.870 7.870 8.180 -0.310 RESID 36 (I): N 120.769 120.769 120.672 0.097 RESID 36 (I): HA 3.564 3.564 3.659 -0.095 RESID 36 (I): C 178.273 178.273 178.117 0.156 RESID 36 (I): CA 65.236 65.236 65.160 0.076 RESID 36 (I): CB 38.373 38.373 37.675 0.699 RESID 36 (I): H 7.503 7.503 7.851 -0.348 RESID 37 (L): N 121.056 121.056 121.333 -0.277 RESID 37 (L): HA 4.309 4.309 4.064 0.245 RESID 37 (L): C 178.348 178.348 178.205 0.143 RESID 37 (L): CA 57.734 57.734 57.765 -0.031 RESID 37 (L): CB 41.516 41.516 41.762 -0.246 RESID 37 (L): H 7.678 7.678 7.940 -0.262 RESID 38 (I): N 119.334 119.334 119.799 -0.465 RESID 38 (I): HA 3.341 3.341 3.472 -0.131 RESID 38 (I): C 177.371 177.371 177.886 -0.515 RESID 38 (I): CA 67.085 67.085 65.659 1.426 RESID 38 (I): CB 38.349 38.349 37.579 0.770 RESID 38 (I): H 8.702 8.702 8.378 0.324 RESID 39 (R): N 117.798 117.798 119.833 -2.035 RESID 39 (R): HA 4.215 4.215 3.978 0.237 RESID 39 (R): C 179.555 179.555 179.151 0.404 RESID 39 (R): CA 59.459 59.459 60.086 -0.627 RESID 39 (R): CB 29.752 29.752 29.951 -0.199 RESID 39 (R): H 7.739 7.739 8.343 -0.604 RESID 40 (Q): N 119.432 119.432 118.808 0.624 RESID 40 (Q): HA 4.137 4.137 4.026 0.111 RESID 40 (Q): C 179.522 179.522 178.507 1.015 RESID 40 (Q): CA 59.260 59.260 59.032 0.228 RESID 40 (Q): CB 28.358 28.358 28.720 -0.362 RESID 40 (Q): H 7.811 7.811 7.570 0.241 RESID 41 (L): N 121.592 121.592 120.116 1.476 RESID 41 (L): HA 3.687 3.687 3.699 -0.011 RESID 41 (L): C 178.974 178.974 179.024 -0.050 RESID 41 (L): CA 57.963 57.963 57.675 0.288 RESID 41 (L): CB 39.852 39.852 40.876 -1.024 RESID 41 (L): H 8.648 8.648 8.141 0.507 RESID 42 (Q): N 119.054 119.054 118.174 0.880 RESID 42 (Q): HA 4.544 4.544 4.352 0.192 RESID 42 (Q): C 180.176 180.176 178.790 1.386 RESID 42 (Q): CA 59.234 59.234 59.389 -0.155 RESID 42 (Q): CB 27.920 27.920 28.845 -0.925 RESID 42 (Q): H 8.641 8.641 8.527 0.114 RESID 43 (E): N 121.517 121.517 121.453 0.064 RESID 43 (E): HA 4.236 4.236 4.073 0.163 RESID 43 (E): C 179.721 179.721 178.942 0.779 RESID 43 (E): CA 59.667 59.667 59.656 0.011 RESID 43 (E): CB 29.258 29.258 29.498 -0.240 RESID 43 (E): H 8.111 8.111 7.902 0.209 RESID 44 (Q): N 119.240 119.240 118.284 0.956 RESID 44 (Q): HA 4.116 4.116 4.028 0.088 RESID 44 (Q): C 179.012 179.012 178.381 0.631 RESID 44 (Q): CA 59.149 59.149 59.133 0.016 RESID 44 (Q): CB 28.854 28.854 28.786 0.068 RESID 44 (Q): H 8.372 8.372 8.299 0.073 RESID 45 (H): N 121.705 121.705 120.747 0.958 RESID 45 (H): HA 4.280 4.280 4.269 0.011 RESID 45 (H): C 176.395 176.395 177.161 -0.766 RESID 45 (H): CA 60.359 60.359 59.169 1.190 RESID 45 (H): CB 32.325 32.325 30.538 1.787 RESID 45 (H): H 9.472 9.472 8.514 0.958 RESID 46 (Y): N 119.039 119.039 120.665 -1.626 RESID 46 (Y): HA 3.849 3.849 3.992 -0.143 RESID 46 (Y): C 176.664 176.664 178.111 -1.447 RESID 46 (Y): CA 62.251 62.251 61.887 0.364 RESID 46 (Y): CB 37.672 37.672 38.378 -0.706 RESID 46 (Y): H 8.253 8.253 8.321 -0.068 RESID 47 (Q): N 116.407 116.407 117.088 -0.681 RESID 47 (Q): HA 3.784 3.784 3.836 -0.052 RESID 47 (Q): C 179.048 179.048 178.725 0.323 RESID 47 (Q): CA 58.949 58.949 58.833 0.116 RESID 47 (Q): CB 28.181 28.181 28.015 0.166 RESID 47 (Q): H 7.814 7.814 8.384 -0.570 RESID 48 (Q): N 119.803 119.803 120.621 -0.818 RESID 48 (Q): HA 3.977 3.977 4.113 -0.136 RESID 48 (Q): C 177.741 177.741 178.146 -0.405 RESID 48 (Q): CA 58.314 58.314 58.347 -0.033 RESID 48 (Q): CB 28.328 28.328 28.388 -0.060 RESID 48 (Q): H 8.645 8.645 8.521 0.124 RESID 49 (Y): N 121.342 121.342 121.824 -0.482 RESID 49 (Y): HA 3.640 3.640 4.160 -0.520 RESID 49 (Y): C 176.021 176.021 177.336 -1.315 RESID 49 (Y): CA 62.109 62.109 61.795 0.314 RESID 49 (Y): CB 38.907 38.907 38.236 0.671 RESID 49 (Y): H 9.105 9.105 8.834 0.271 RESID 50 (M): N 115.522 115.522 118.440 -2.918 RESID 50 (M): HA 4.040 4.040 3.792 0.248 RESID 50 (M): C 179.841 179.841 178.168 1.673 RESID 50 (M): CA 56.623 56.623 56.836 -0.213 RESID 50 (M): CB 30.099 30.099 31.636 -1.537 RESID 50 (M): H 8.060 8.060 8.376 -0.316 RESID 51 (Q): N 118.942 118.942 118.729 0.213 RESID 51 (Q): HA 4.065 4.065 3.888 0.177 RESID 51 (Q): C 178.707 178.707 178.389 0.318 RESID 51 (Q): CA 58.941 58.941 59.445 -0.504 RESID 51 (Q): CB 28.489 28.489 28.347 0.142 RESID 51 (Q): H 7.830 7.830 7.775 0.055 RESID 52 (Q): N 119.210 119.210 119.393 -0.183 RESID 52 (Q): HA 4.057 4.057 4.071 -0.014 RESID 52 (Q): C 178.738 178.738 178.634 0.104 RESID 52 (Q): CA 58.749 58.749 58.411 0.338 RESID 52 (Q): CB 28.403 28.403 28.735 -0.332 RESID 52 (Q): H 8.187 8.187 8.102 0.085 RESID 53 (L): N 121.233 121.233 121.324 -0.091 RESID 53 (L): HA 3.841 3.841 3.820 0.021 RESID 53 (L): C 179.191 179.191 177.966 1.225 RESID 53 (L): CA 57.745 57.745 57.691 0.054 RESID 53 (L): CB 41.866 41.866 41.263 0.603 RESID 53 (L): H 8.441 8.441 8.139 0.302 RESID 54 (Y): N 118.505 118.505 119.197 -0.692 RESID 54 (Y): HA 4.318 4.318 3.915 0.403 RESID 54 (Y): C 177.535 177.535 177.468 0.067 RESID 54 (Y): CA 60.477 60.477 62.370 -1.893 RESID 54 (Y): CB 37.786 37.786 38.376 -0.590 RESID 54 (Y): H 7.819 7.819 8.220 -0.401 RESID 55 (Q): N 117.299 117.299 117.649 -0.350 RESID 55 (Q): HA 3.899 3.899 4.074 -0.175 RESID 55 (Q): C 179.041 179.041 178.350 0.691 RESID 55 (Q): CA 58.709 58.709 58.912 -0.203 RESID 55 (Q): CB 28.215 28.215 28.631 -0.416 RESID 55 (Q): H 7.735 7.735 7.631 0.104 RESID 56 (V): N 120.879 120.879 120.138 0.741 RESID 56 (V): HA 3.792 3.792 3.667 0.125 RESID 56 (V): C 178.262 178.262 178.142 0.120 RESID 56 (V): CA 65.942 65.942 66.266 -0.324 RESID 56 (V): CB 31.879 31.879 31.315 0.564 RESID 56 (V): H 8.014 8.014 7.837 0.177 RESID 57 (Q): N 120.513 120.513 120.020 0.493 RESID 57 (Q): HA 4.060 4.060 4.015 0.045 RESID 57 (Q): C 178.772 178.772 178.325 0.447 RESID 57 (Q): CA 58.616 58.616 58.298 0.318 RESID 57 (Q): CB 27.985 27.985 27.682 0.303 RESID 57 (Q): H 8.103 8.103 8.392 -0.289 RESID 58 (L): N 121.244 121.244 121.484 -0.240 RESID 58 (L): HA 4.005 4.005 3.939 0.066 RESID 58 (L): C 179.134 179.134 178.224 0.910 RESID 58 (L): CA 57.506 57.506 57.164 0.342 RESID 58 (L): CB 41.803 41.803 41.230 0.573 RESID 58 (L): H 8.176 8.176 7.749 0.427 RESID 59 (A): N 121.608 121.608 121.883 -0.275 RESID 59 (A): HA 4.165 4.165 4.015 0.150 RESID 59 (A): C 180.497 180.497 179.888 0.609 RESID 59 (A): CA 54.582 54.582 54.971 -0.389 RESID 59 (A): CB 18.053 18.053 18.265 -0.212 RESID 59 (A): H 7.833 7.833 8.132 -0.299 RESID 60 (Q): N 118.335 118.335 117.276 1.059 RESID 60 (Q): HA 4.148 4.148 3.980 0.168 RESID 60 (Q): C 178.334 178.334 178.500 -0.166 RESID 60 (Q): CA 57.977 57.977 58.700 -0.723 RESID 60 (Q): CB 28.435 28.435 28.391 0.044 RESID 60 (Q): H 8.081 8.081 7.829 0.252 RESID 61 (Q): N 120.206 120.206 120.342 -0.136 RESID 61 (Q): HA 4.162 4.162 3.971 0.191 RESID 61 (Q): C 178.002 178.002 178.507 -0.505 RESID 61 (Q): CA 57.905 57.905 58.798 -0.893 RESID 61 (Q): CB 28.579 28.579 28.573 0.007 RESID 61 (Q): H 8.111 8.111 8.009 0.102 RESID 62 (Q): N 118.980 118.980 118.840 0.140 RESID 62 (Q): HA 4.129 4.129 4.021 0.108 RESID 62 (Q): C 177.624 177.624 178.278 -0.654 RESID 62 (Q): CA 57.636 57.636 58.523 -0.887 RESID 62 (Q): CB 28.636 28.636 28.645 -0.010 RESID 62 (Q): H 8.203 8.203 8.508 -0.305 RESID 63 (A): N 122.712 122.712 122.157 0.555 RESID 63 (A): HA 4.206 4.206 4.117 0.089 RESID 63 (A): C 178.922 178.922 178.895 0.027 RESID 63 (A): CA 53.896 53.896 54.564 -0.668 RESID 63 (A): CB 18.459 18.459 18.205 0.254 RESID 63 (A): H 8.004 8.004 7.864 0.140 RESID 64 (A): N 120.813 120.813 120.390 0.423 RESID 64 (A): HA 4.232 4.232 4.143 0.089 RESID 64 (A): C 178.732 178.732 178.497 0.235 RESID 64 (A): CA 53.516 53.516 54.177 -0.661 RESID 64 (A): CB 18.630 18.630 19.129 -0.499 RESID 64 (A): H 7.837 7.837 7.748 0.089 RESID 65 (L): N 119.196 119.196 118.787 0.409 RESID 65 (L): HA 4.257 4.257 4.300 -0.043 RESID 65 (L): C 178.038 178.038 177.708 0.330 RESID 65 (L): CA 55.822 55.822 56.160 -0.339 RESID 65 (L): CB 42.264 42.264 41.742 0.522 RESID 65 (L): H 7.765 7.765 7.228 0.537 RESID 66 (Q): N 119.365 119.365 115.647 3.718 RESID 66 (Q): HA 4.275 4.275 3.959 0.316 RESID 66 (Q): C 176.120 176.120 175.006 1.114 RESID 66 (Q): CA 56.067 56.067 57.010 -0.943 RESID 66 (Q): CB 29.132 29.132 26.541 2.591 RESID 66 (Q): H 7.967 7.967 8.182 -0.215 RESID 67 (K): N 121.521 121.521 119.346 2.175 RESID 67 (K): HA 4.309 4.309 4.468 -0.159 RESID 67 (K): C 176.437 176.437 175.998 0.439 RESID 67 (K): CA 56.389 56.389 55.585 0.804 RESID 67 (K): CB 33.041 33.041 32.675 0.366 RESID 67 (K): H 8.053 8.053 8.082 -0.029 RESID 68 (Q): N 121.970 121.970 124.564 -2.594 RESID 68 (Q): HA 4.339 4.339 4.352 -0.013 RESID 68 (Q): C 175.120 175.120 176.106 -0.986 RESID 68 (Q): CA 56.000 56.000 55.725 0.275 RESID 68 (Q): CB 29.498 29.498 27.967 1.531 RESID 68 (Q): H 8.314 8.314 8.568 -0.254 N HA C CA CB H RESID 3 (Q): 2.914 0.305 -0.284 -0.784 1.245 0.053 RESID 4 (K): 1.263 -0.089 -0.805 1.537 0.653 0.425 RESID 5 (Q): -2.138 0.093 0.262 0.255 -0.601 0.351 RESID 6 (Q): 1.078 0.046 0.561 0.587 0.588 0.067 RESID 7 (I): 0.064 -0.241 -0.185 2.454 1.040 0.836 RESID 8 (M): -1.218 0.010 -1.383 0.356 0.697 0.522 RESID 9 (A): -2.756 0.046 1.314 0.236 -0.037 -0.391 RESID 10 (A): -0.383 0.100 1.834 0.533 0.722 -0.004 RESID 11 (L): 2.236 0.002 -0.121 0.442 -1.178 0.383 RESID 12 (N): -1.861 0.080 1.263 -2.053 -1.716 0.474 RESID 13 (S): -1.496 0.264 -0.377 -0.110 -0.134 -0.026 RESID 14 (Q): 1.308 0.025 0.932 -0.390 -0.012 -0.110 RESID 15 (T): -1.369 -0.362 0.010 0.741 0.228 0.309 RESID 16 (A): -1.894 0.118 0.947 0.495 0.625 -0.274 RESID 17 (V): -0.662 -0.030 1.094 1.524 -0.082 -0.204 RESID 18 (Q): -0.186 0.032 1.559 0.374 0.751 0.469 RESID 19 (F): -0.783 0.354 -0.393 -1.630 -2.291 0.199 RESID 20 (Q): 0.968 0.062 0.253 0.008 -0.614 0.164 RESID 21 (Q): -0.561 -0.005 0.179 0.230 -0.754 0.234 RESID 22 (Y): -1.430 0.092 0.754 1.254 0.349 -0.190 RESID 23 (A): -0.739 0.104 0.646 0.651 0.308 -0.116 RESID 24 (A): -0.730 -0.198 0.106 0.078 -0.594 0.240 RESID 25 (Q): -1.245 -0.050 -0.232 -0.639 -0.278 -0.142 RESID 26 (Q): 0.532 -0.174 0.020 -0.204 -0.585 0.120 RESID 27 (Y): -3.144 0.209 -0.717 0.437 1.235 -0.434 RESID 28 (P): ----- -0.005 1.100 0.671 -1.021 ----- RESID 29 (G): -3.053 ----- -1.347 -0.019 ----- 0.014 RESID 30 (N): -3.845 0.116 -1.598 -0.299 1.381 -0.281 RESID 31 (Y): 3.962 -0.576 0.395 1.289 0.813 0.633 RESID 32 (E): -0.162 0.112 0.632 1.085 1.367 0.976 RESID 33 (Q): -1.884 -0.118 0.582 -0.396 0.133 -0.110 RESID 34 (Q): -2.106 -0.233 -0.984 0.664 -1.100 -0.422 RESID 35 (Q): -3.643 -0.330 0.101 -0.061 -0.311 -0.310 RESID 36 (I): 0.097 -0.095 0.156 0.076 0.699 -0.348 RESID 37 (L): -0.277 0.245 0.143 -0.031 -0.246 -0.262 RESID 38 (I): -0.465 -0.131 -0.515 1.426 0.770 0.324 RESID 39 (R): -2.035 0.237 0.404 -0.627 -0.199 -0.604 RESID 40 (Q): 0.624 0.111 1.015 0.228 -0.362 0.241 RESID 41 (L): 1.476 -0.011 -0.050 0.288 -1.024 0.507 RESID 42 (Q): 0.880 0.192 1.386 -0.155 -0.925 0.114 RESID 43 (E): 0.064 0.163 0.779 0.011 -0.240 0.209 RESID 44 (Q): 0.956 0.088 0.631 0.016 0.068 0.073 RESID 45 (H): 0.958 0.011 -0.766 1.190 1.787 0.958 RESID 46 (Y): -1.626 -0.143 -1.447 0.364 -0.706 -0.068 RESID 47 (Q): -0.681 -0.052 0.323 0.116 0.166 -0.570 RESID 48 (Q): -0.818 -0.136 -0.405 -0.033 -0.060 0.124 RESID 49 (Y): -0.482 -0.520 -1.315 0.314 0.671 0.271 RESID 50 (M): -2.918 0.248 1.673 -0.213 -1.537 -0.316 RESID 51 (Q): 0.213 0.177 0.318 -0.504 0.142 0.055 RESID 52 (Q): -0.183 -0.014 0.104 0.338 -0.332 0.085 RESID 53 (L): -0.091 0.021 1.225 0.054 0.603 0.302 RESID 54 (Y): -0.692 0.403 0.067 -1.893 -0.590 -0.401 RESID 55 (Q): -0.350 -0.175 0.691 -0.203 -0.416 0.104 RESID 56 (V): 0.741 0.125 0.120 -0.324 0.564 0.177 RESID 57 (Q): 0.493 0.045 0.447 0.318 0.303 -0.289 RESID 58 (L): -0.240 0.066 0.910 0.342 0.573 0.427 RESID 59 (A): -0.275 0.150 0.609 -0.389 -0.212 -0.299 RESID 60 (Q): 1.059 0.168 -0.166 -0.723 0.044 0.252 RESID 61 (Q): -0.136 0.191 -0.505 -0.893 0.007 0.102 RESID 62 (Q): 0.140 0.108 -0.654 -0.887 -0.010 -0.305 RESID 63 (A): 0.555 0.089 0.027 -0.668 0.254 0.140 RESID 64 (A): 0.423 0.089 0.235 -0.661 -0.499 0.089 RESID 65 (L): 0.409 -0.043 0.330 -0.339 0.522 0.537 RESID 66 (Q): 3.718 0.316 1.114 -0.943 2.591 -0.215 RESID 67 (K): 2.175 -0.159 0.439 0.804 0.366 -0.029 RESID 68 (Q): -2.594 -0.013 -0.986 0.275 1.531 -0.254 DATA CS_STAT_INFO N RMS: 1.627 ppm Count: 65 Average Difference: 0.336 +/- 1.604 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 68 Average Difference: -0.033 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 67 Average Difference: -0.167 +/- 0.806 ppm DATA CS_STAT_INFO CA RMS: 0.781 ppm Count: 67 Average Difference: -0.081 +/- 0.782 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 66 Average Difference: -0.088 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 65 Average Difference: -0.071 +/- 0.350 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.412 0.035 RESID 2 (Q): C 176.144 176.144 177.459 -1.315 RESID 2 (Q): CA 56.209 56.209 55.734 0.475 RESID 2 (Q): CB 29.459 29.459 29.410 0.049 RESID 3 (Q): N 122.052 122.052 124.439 -2.387 RESID 3 (Q): HA 4.323 4.323 4.039 0.284 RESID 3 (Q): C 176.988 176.988 176.824 0.164 RESID 3 (Q): CA 57.403 57.403 58.511 -1.108 RESID 3 (Q): CB 29.239 29.239 28.047 1.192 RESID 3 (Q): H 8.780 8.780 8.891 -0.111 RESID 4 (K): N 121.855 121.855 120.656 1.199 RESID 4 (K): HA 4.004 4.004 4.017 -0.013 RESID 4 (K): C 177.638 177.638 178.366 -0.728 RESID 4 (K): CA 60.239 60.239 59.092 1.147 RESID 4 (K): CB 32.699 32.699 31.796 0.903 RESID 4 (K): H 8.528 8.528 8.179 0.349 RESID 5 (Q): N 116.397 116.397 117.643 -1.246 RESID 5 (Q): HA 3.941 3.941 3.925 0.016 RESID 5 (Q): C 178.761 178.761 178.446 0.315 RESID 5 (Q): CA 59.349 59.349 58.957 0.392 RESID 5 (Q): CB 27.950 27.950 28.176 -0.226 RESID 5 (Q): H 8.223 8.223 8.136 0.087 RESID 6 (Q): N 119.262 119.262 118.274 0.988 RESID 6 (Q): HA 4.128 4.128 4.131 -0.003 RESID 6 (Q): C 179.018 179.018 178.402 0.616 RESID 6 (Q): CA 59.089 59.089 58.444 0.645 RESID 6 (Q): CB 28.710 28.710 28.123 0.587 RESID 6 (Q): H 7.848 7.848 7.701 0.147 RESID 7 (I): N 121.296 121.296 121.593 -0.297 RESID 7 (I): HA 3.583 3.583 3.841 -0.258 RESID 7 (I): C 177.833 177.833 178.075 -0.242 RESID 7 (I): CA 65.129 65.129 63.150 1.980 RESID 7 (I): CB 38.206 38.206 37.160 1.046 RESID 7 (I): H 8.095 8.095 7.305 0.790 RESID 8 (M): N 117.603 117.603 118.773 -1.170 RESID 8 (M): HA 3.985 3.985 4.021 -0.036 RESID 8 (M): C 177.355 177.355 178.862 -1.507 RESID 8 (M): CA 59.932 59.932 59.660 0.272 RESID 8 (M): CB 32.721 32.721 31.946 0.775 RESID 8 (M): H 8.672 8.672 8.379 0.293 RESID 9 (A): N 118.774 118.774 121.595 -2.821 RESID 9 (A): HA 4.046 4.046 4.020 0.026 RESID 9 (A): C 180.546 180.546 179.174 1.372 RESID 9 (A): CA 55.385 55.385 55.182 0.202 RESID 9 (A): CB 17.898 17.898 17.933 -0.035 RESID 9 (A): H 7.795 7.795 7.833 -0.038 RESID 10 (A): N 120.854 120.854 121.572 -0.718 RESID 10 (A): HA 4.205 4.205 4.068 0.137 RESID 10 (A): C 181.200 181.200 179.419 1.781 RESID 10 (A): CA 55.012 55.012 54.646 0.366 RESID 10 (A): CB 19.261 19.261 18.537 0.724 RESID 10 (A): H 7.438 7.438 7.608 -0.170 RESID 11 (L): N 120.775 120.775 119.146 1.629 RESID 11 (L): HA 3.748 3.748 3.842 -0.094 RESID 11 (L): C 179.041 179.041 179.323 -0.282 RESID 11 (L): CA 58.346 58.346 57.846 0.500 RESID 11 (L): CB 39.977 39.977 41.219 -1.242 RESID 11 (L): H 8.757 8.757 8.615 0.142 RESID 12 (N): N 116.313 116.313 117.793 -1.480 RESID 12 (N): HA 4.564 4.564 4.511 0.053 RESID 12 (N): C 178.900 178.900 177.136 1.764 RESID 12 (N): CA 54.065 54.065 56.417 -2.352 RESID 12 (N): CB 36.993 36.993 38.560 -1.567 RESID 12 (N): H 8.850 8.850 8.454 0.396 RESID 13 (S): N 114.747 114.747 114.809 -0.062 RESID 13 (S): HA 4.370 4.370 4.240 0.130 RESID 13 (S): C 176.515 176.515 176.720 -0.205 RESID 13 (S): CA 61.141 61.141 61.700 -0.559 RESID 13 (S): CB 63.044 63.044 63.340 -0.296 RESID 13 (S): H 7.672 7.672 7.666 0.006 RESID 14 (Q): N 119.954 119.954 119.352 0.602 RESID 14 (Q): HA 4.218 4.218 4.194 0.024 RESID 14 (Q): C 178.208 178.208 177.136 1.072 RESID 14 (Q): CA 57.749 57.749 58.115 -0.366 RESID 14 (Q): CB 28.700 28.700 28.849 -0.149 RESID 14 (Q): H 7.573 7.573 7.872 -0.299 RESID 15 (T): N 107.493 107.493 107.293 0.200 RESID 15 (T): HA 3.899 3.899 4.438 -0.539 RESID 15 (T): C 174.683 174.683 174.938 -0.255 RESID 15 (T): CA 61.551 61.551 59.981 1.570 RESID 15 (T): CB 69.226 69.226 69.413 -0.187 RESID 15 (T): H 7.741 7.741 7.621 0.120 RESID 16 (A): N 124.034 124.034 126.168 -2.134 RESID 16 (A): HA 4.135 4.135 4.002 0.133 RESID 16 (A): C 179.899 179.899 178.445 1.454 RESID 16 (A): CA 56.207 56.207 55.621 0.586 RESID 16 (A): CB 18.724 18.724 18.182 0.542 RESID 16 (A): H 6.873 6.873 7.263 -0.390 RESID 17 (V): N 117.150 117.150 118.165 -1.015 RESID 17 (V): HA 3.714 3.714 3.704 0.010 RESID 17 (V): C 178.537 178.537 177.330 1.207 RESID 17 (V): CA 66.508 66.508 65.201 1.307 RESID 17 (V): CB 31.693 31.693 31.595 0.098 RESID 17 (V): H 8.162 8.162 8.342 -0.180 RESID 18 (Q): N 119.489 119.489 119.822 -0.333 RESID 18 (Q): HA 4.057 4.057 4.011 0.046 RESID 18 (Q): C 180.429 180.429 179.015 1.414 RESID 18 (Q): CA 59.699 59.699 59.181 0.518 RESID 18 (Q): CB 29.186 29.186 28.434 0.752 RESID 18 (Q): H 8.451 8.451 8.111 0.340 RESID 19 (F): N 117.940 117.940 118.379 -0.439 RESID 19 (F): HA 4.830 4.830 4.542 0.288 RESID 19 (F): C 177.858 177.858 178.193 -0.335 RESID 19 (F): CA 57.029 57.029 58.165 -1.136 RESID 19 (F): CB 35.905 35.905 38.265 -2.360 RESID 19 (F): H 8.924 8.924 8.654 0.270 RESID 20 (Q): N 120.297 120.297 119.827 0.470 RESID 20 (Q): HA 4.106 4.106 3.998 0.108 RESID 20 (Q): C 178.986 178.986 178.588 0.398 RESID 20 (Q): CA 59.563 59.563 59.721 -0.158 RESID 20 (Q): CB 27.895 27.895 28.570 -0.675 RESID 20 (Q): H 8.264 8.264 8.035 0.229 RESID 21 (Q): N 118.595 118.595 118.841 -0.246 RESID 21 (Q): HA 4.082 4.082 4.096 -0.014 RESID 21 (Q): C 178.806 178.806 178.621 0.185 RESID 21 (Q): CA 59.170 59.170 58.849 0.321 RESID 21 (Q): CB 28.196 28.196 28.601 -0.405 RESID 21 (Q): H 8.527 8.527 8.506 0.021 RESID 22 (Y): N 119.594 119.594 120.963 -1.369 RESID 22 (Y): HA 4.247 4.247 4.140 0.107 RESID 22 (Y): C 177.789 177.789 176.957 0.832 RESID 22 (Y): CA 61.712 61.712 60.492 1.220 RESID 22 (Y): CB 38.724 38.724 38.176 0.548 RESID 22 (Y): H 7.843 7.843 7.859 -0.016 RESID 23 (A): N 120.663 120.663 121.545 -0.882 RESID 23 (A): HA 3.857 3.857 3.702 0.155 RESID 23 (A): C 179.319 179.319 178.706 0.613 RESID 23 (A): CA 55.589 55.589 54.959 0.630 RESID 23 (A): CB 18.482 18.482 18.180 0.302 RESID 23 (A): H 8.612 8.612 8.554 0.058 RESID 24 (A): N 119.002 119.002 119.854 -0.852 RESID 24 (A): HA 3.938 3.938 4.098 -0.160 RESID 24 (A): C 178.987 178.987 179.208 -0.221 RESID 24 (A): CA 54.317 54.317 54.335 -0.018 RESID 24 (A): CB 17.891 17.891 18.473 -0.582 RESID 24 (A): H 8.168 8.168 8.366 -0.198 RESID 25 (Q): N 115.599 115.599 117.076 -1.477 RESID 25 (Q): HA 4.004 4.004 4.049 -0.045 RESID 25 (Q): C 177.818 177.818 177.788 0.030 RESID 25 (Q): CA 57.454 57.454 58.239 -0.785 RESID 25 (Q): CB 28.455 28.455 28.656 -0.201 RESID 25 (Q): H 7.300 7.300 7.403 -0.103 RESID 26 (Q): N 116.989 116.989 116.906 0.083 RESID 26 (Q): HA 3.704 3.704 3.838 -0.134 RESID 26 (Q): C 175.979 175.979 176.132 -0.153 RESID 26 (Q): CA 56.788 56.788 57.115 -0.327 RESID 26 (Q): CB 29.080 29.080 29.321 -0.241 RESID 26 (Q): H 7.401 7.401 7.410 -0.009 RESID 27 (Y): N 114.712 114.712 116.954 -2.242 RESID 27 (Y): HA 5.078 5.078 4.927 0.151 RESID 27 (Y): C 172.931 172.931 173.580 -0.649 RESID 27 (Y): CA 55.167 55.167 54.519 0.648 RESID 27 (Y): CB 39.660 39.660 38.410 1.250 RESID 27 (Y): H 7.675 7.675 7.959 -0.284 RESID 28 (P): HA 4.362 4.362 4.517 -0.155 RESID 28 (P): C 179.333 179.333 178.001 1.332 RESID 28 (P): CA 64.394 64.394 64.114 0.280 RESID 28 (P): CB 31.254 31.254 31.962 -0.708 RESID 29 (G): N 110.091 110.091 112.907 -2.816 RESID 29 (G): C 173.218 173.218 174.611 -1.393 RESID 29 (G): CA 45.912 45.912 45.417 0.495 RESID 29 (G): H 8.826 8.826 8.873 -0.047 RESID 30 (N): N 118.603 118.603 122.073 -3.470 RESID 30 (N): HA 4.999 4.999 5.002 -0.003 RESID 30 (N): C 173.977 173.977 174.957 -0.980 RESID 30 (N): CA 51.185 51.185 51.945 -0.760 RESID 30 (N): CB 38.426 38.426 37.768 0.658 RESID 30 (N): H 7.293 7.293 7.798 -0.505 RESID 31 (Y): N 125.240 125.240 126.174 -0.934 RESID 31 (Y): HA 3.898 3.898 4.032 -0.134 RESID 31 (Y): C 177.343 177.343 176.807 0.536 RESID 31 (Y): CA 61.811 61.811 62.752 -0.941 RESID 31 (Y): CB 38.357 38.357 38.812 -0.455 RESID 31 (Y): H 8.509 8.509 7.964 0.545 RESID 32 (E): N 118.993 118.993 117.827 1.166 RESID 32 (E): HA 3.900 3.900 3.708 0.192 RESID 32 (E): C 179.549 179.549 178.700 0.849 RESID 32 (E): CA 60.112 60.112 59.970 0.142 RESID 32 (E): CB 29.168 29.168 28.835 0.333 RESID 32 (E): H 8.714 8.714 8.747 -0.033 RESID 33 (Q): N 117.037 117.037 117.861 -0.824 RESID 33 (Q): HA 3.733 3.733 3.782 -0.049 RESID 33 (Q): C 179.119 179.119 178.529 0.590 RESID 33 (Q): CA 57.702 57.702 58.394 -0.692 RESID 33 (Q): CB 27.626 27.626 27.561 0.065 RESID 33 (Q): H 7.536 7.536 8.279 -0.743 RESID 34 (Q): N 117.723 117.723 119.508 -1.785 RESID 34 (Q): HA 3.811 3.811 4.037 -0.226 RESID 34 (Q): C 177.634 177.634 178.516 -0.882 RESID 34 (Q): CA 60.165 60.165 59.368 0.797 RESID 34 (Q): CB 27.501 27.501 28.531 -1.030 RESID 34 (Q): H 7.968 7.968 8.337 -0.369 RESID 35 (Q): N 115.293 115.293 118.859 -3.566 RESID 35 (Q): HA 3.791 3.791 3.961 -0.170 RESID 35 (Q): C 178.757 178.757 178.593 0.164 RESID 35 (Q): CA 58.610 58.610 58.399 0.211 RESID 35 (Q): CB 28.205 28.205 28.140 0.065 RESID 35 (Q): H 7.870 7.870 7.836 0.034 RESID 36 (I): N 120.769 120.769 120.481 0.288 RESID 36 (I): HA 3.564 3.564 3.624 -0.060 RESID 36 (I): C 178.273 178.273 178.114 0.159 RESID 36 (I): CA 65.236 65.236 65.198 0.038 RESID 36 (I): CB 38.373 38.373 37.646 0.727 RESID 36 (I): H 7.503 7.503 7.979 -0.476 RESID 37 (L): N 121.056 121.056 121.335 -0.279 RESID 37 (L): HA 4.309 4.309 4.094 0.215 RESID 37 (L): C 178.348 178.348 178.343 0.005 RESID 37 (L): CA 57.734 57.734 58.145 -0.411 RESID 37 (L): CB 41.516 41.516 41.933 -0.417 RESID 37 (L): H 7.678 7.678 7.703 -0.025 RESID 38 (I): N 119.334 119.334 119.570 -0.236 RESID 38 (I): HA 3.341 3.341 3.484 -0.143 RESID 38 (I): C 177.371 177.371 177.970 -0.599 RESID 38 (I): CA 67.085 67.085 65.724 1.361 RESID 38 (I): CB 38.349 38.349 37.568 0.781 RESID 38 (I): H 8.702 8.702 8.358 0.344 RESID 39 (R): N 117.798 117.798 119.455 -1.657 RESID 39 (R): HA 4.215 4.215 3.908 0.307 RESID 39 (R): C 179.555 179.555 178.973 0.582 RESID 39 (R): CA 59.459 59.459 60.214 -0.755 RESID 39 (R): CB 29.752 29.752 29.802 -0.050 RESID 39 (R): H 7.739 7.739 8.377 -0.638 RESID 40 (Q): N 119.432 119.432 118.781 0.651 RESID 40 (Q): HA 4.137 4.137 4.035 0.102 RESID 40 (Q): C 179.522 179.522 178.499 1.023 RESID 40 (Q): CA 59.260 59.260 58.982 0.278 RESID 40 (Q): CB 28.358 28.358 28.681 -0.323 RESID 40 (Q): H 7.811 7.811 7.631 0.180 RESID 41 (L): N 121.592 121.592 120.941 0.651 RESID 41 (L): HA 3.687 3.687 3.825 -0.138 RESID 41 (L): C 178.974 178.974 179.154 -0.180 RESID 41 (L): CA 57.963 57.963 57.962 0.001 RESID 41 (L): CB 39.852 39.852 40.833 -0.980 RESID 41 (L): H 8.648 8.648 8.368 0.280 RESID 42 (Q): N 119.054 119.054 118.330 0.724 RESID 42 (Q): HA 4.544 4.544 4.419 0.125 RESID 42 (Q): C 180.176 180.176 179.016 1.160 RESID 42 (Q): CA 59.234 59.234 58.592 0.642 RESID 42 (Q): CB 27.920 27.920 28.244 -0.324 RESID 42 (Q): H 8.641 8.641 8.650 -0.009 RESID 43 (E): N 121.517 121.517 121.952 -0.435 RESID 43 (E): HA 4.236 4.236 4.073 0.163 RESID 43 (E): C 179.721 179.721 178.957 0.764 RESID 43 (E): CA 59.667 59.667 59.809 -0.142 RESID 43 (E): CB 29.258 29.258 29.411 -0.153 RESID 43 (E): H 8.111 8.111 7.823 0.288 RESID 44 (Q): N 119.240 119.240 118.682 0.558 RESID 44 (Q): HA 4.116 4.116 4.262 -0.146 RESID 44 (Q): C 179.012 179.012 178.479 0.533 RESID 44 (Q): CA 59.149 59.149 58.916 0.233 RESID 44 (Q): CB 28.854 28.854 28.907 -0.053 RESID 44 (Q): H 8.372 8.372 8.117 0.255 RESID 45 (H): N 121.705 121.705 120.853 0.852 RESID 45 (H): HA 4.280 4.280 4.280 -0.000 RESID 45 (H): C 176.395 176.395 177.194 -0.799 RESID 45 (H): CA 60.359 60.359 59.251 1.108 RESID 45 (H): CB 32.325 32.325 30.597 1.728 RESID 45 (H): H 9.472 9.472 8.506 0.966 RESID 46 (Y): N 119.039 119.039 120.239 -1.200 RESID 46 (Y): HA 3.849 3.849 3.987 -0.138 RESID 46 (Y): C 176.664 176.664 178.005 -1.341 RESID 46 (Y): CA 62.251 62.251 62.044 0.207 RESID 46 (Y): CB 37.672 37.672 38.350 -0.678 RESID 46 (Y): H 8.253 8.253 8.587 -0.334 RESID 47 (Q): N 116.407 116.407 117.886 -1.479 RESID 47 (Q): HA 3.784 3.784 3.744 0.040 RESID 47 (Q): C 179.048 179.048 178.384 0.664 RESID 47 (Q): CA 58.949 58.949 59.252 -0.303 RESID 47 (Q): CB 28.181 28.181 28.503 -0.322 RESID 47 (Q): H 7.814 7.814 8.494 -0.680 RESID 48 (Q): N 119.803 119.803 119.701 0.102 RESID 48 (Q): HA 3.977 3.977 4.075 -0.098 RESID 48 (Q): C 177.741 177.741 178.133 -0.392 RESID 48 (Q): CA 58.314 58.314 58.467 -0.153 RESID 48 (Q): CB 28.328 28.328 28.439 -0.111 RESID 48 (Q): H 8.645 8.645 8.468 0.177 RESID 49 (Y): N 121.342 121.342 121.891 -0.549 RESID 49 (Y): HA 3.640 3.640 4.104 -0.464 RESID 49 (Y): C 176.021 176.021 177.548 -1.527 RESID 49 (Y): CA 62.109 62.109 61.586 0.523 RESID 49 (Y): CB 38.907 38.907 38.215 0.692 RESID 49 (Y): H 9.105 9.105 8.657 0.448 RESID 50 (M): N 115.522 115.522 118.515 -2.993 RESID 50 (M): HA 4.040 4.040 3.664 0.376 RESID 50 (M): C 179.841 179.841 178.184 1.657 RESID 50 (M): CA 56.623 56.623 56.782 -0.159 RESID 50 (M): CB 30.099 30.099 31.520 -1.421 RESID 50 (M): H 8.060 8.060 8.274 -0.214 RESID 51 (Q): N 118.942 118.942 118.556 0.386 RESID 51 (Q): HA 4.065 4.065 3.875 0.190 RESID 51 (Q): C 178.707 178.707 178.473 0.234 RESID 51 (Q): CA 58.941 58.941 59.466 -0.525 RESID 51 (Q): CB 28.489 28.489 28.448 0.041 RESID 51 (Q): H 7.830 7.830 7.883 -0.053 RESID 52 (Q): N 119.210 119.210 119.748 -0.538 RESID 52 (Q): HA 4.057 4.057 4.102 -0.045 RESID 52 (Q): C 178.738 178.738 178.495 0.243 RESID 52 (Q): CA 58.749 58.749 58.091 0.658 RESID 52 (Q): CB 28.403 28.403 28.419 -0.016 RESID 52 (Q): H 8.187 8.187 8.058 0.129 RESID 53 (L): N 121.233 121.233 121.538 -0.305 RESID 53 (L): HA 3.841 3.841 3.843 -0.002 RESID 53 (L): C 179.191 179.191 177.972 1.219 RESID 53 (L): CA 57.745 57.745 57.793 -0.048 RESID 53 (L): CB 41.866 41.866 41.236 0.630 RESID 53 (L): H 8.441 8.441 8.254 0.187 RESID 54 (Y): N 118.505 118.505 119.290 -0.785 RESID 54 (Y): HA 4.318 4.318 3.905 0.413 RESID 54 (Y): C 177.535 177.535 177.441 0.094 RESID 54 (Y): CA 60.477 60.477 62.378 -1.901 RESID 54 (Y): CB 37.786 37.786 38.378 -0.592 RESID 54 (Y): H 7.819 7.819 8.244 -0.425 RESID 55 (Q): N 117.299 117.299 117.641 -0.342 RESID 55 (Q): HA 3.899 3.899 4.067 -0.168 RESID 55 (Q): C 179.041 179.041 178.363 0.678 RESID 55 (Q): CA 58.709 58.709 58.932 -0.223 RESID 55 (Q): CB 28.215 28.215 28.522 -0.307 RESID 55 (Q): H 7.735 7.735 7.697 0.038 RESID 56 (V): N 120.879 120.879 120.507 0.372 RESID 56 (V): HA 3.792 3.792 3.549 0.243 RESID 56 (V): C 178.262 178.262 177.734 0.528 RESID 56 (V): CA 65.942 65.942 66.527 -0.585 RESID 56 (V): CB 31.879 31.879 31.688 0.191 RESID 56 (V): H 8.014 8.014 7.623 0.391 RESID 57 (Q): N 120.513 120.513 119.475 1.038 RESID 57 (Q): HA 4.060 4.060 3.948 0.112 RESID 57 (Q): C 178.772 178.772 178.261 0.511 RESID 57 (Q): CA 58.616 58.616 58.559 0.058 RESID 57 (Q): CB 27.985 27.985 27.862 0.123 RESID 57 (Q): H 8.103 8.103 8.187 -0.084 RESID 58 (L): N 121.244 121.244 121.315 -0.071 RESID 58 (L): HA 4.005 4.005 3.909 0.096 RESID 58 (L): C 179.134 179.134 178.217 0.917 RESID 58 (L): CA 57.506 57.506 57.367 0.139 RESID 58 (L): CB 41.803 41.803 41.277 0.526 RESID 58 (L): H 8.176 8.176 7.794 0.382 RESID 59 (A): N 121.608 121.608 121.156 0.452 RESID 59 (A): HA 4.165 4.165 3.913 0.252 RESID 59 (A): C 180.497 180.497 179.887 0.610 RESID 59 (A): CA 54.582 54.582 55.292 -0.710 RESID 59 (A): CB 18.053 18.053 18.052 0.001 RESID 59 (A): H 7.833 7.833 7.951 -0.118 RESID 60 (Q): N 118.335 118.335 117.593 0.742 RESID 60 (Q): HA 4.148 4.148 3.948 0.200 RESID 60 (Q): C 178.334 178.334 178.911 -0.577 RESID 60 (Q): CA 57.977 57.977 58.730 -0.753 RESID 60 (Q): CB 28.435 28.435 28.196 0.239 RESID 60 (Q): H 8.081 8.081 8.015 0.066 RESID 61 (Q): N 120.206 120.206 119.715 0.491 RESID 61 (Q): HA 4.162 4.162 3.975 0.187 RESID 61 (Q): C 178.002 178.002 178.638 -0.636 RESID 61 (Q): CA 57.905 57.905 58.992 -1.087 RESID 61 (Q): CB 28.579 28.579 28.578 0.001 RESID 61 (Q): H 8.111 8.111 7.945 0.166 RESID 62 (Q): N 118.980 118.980 118.901 0.079 RESID 62 (Q): HA 4.129 4.129 4.034 0.095 RESID 62 (Q): C 177.624 177.624 178.368 -0.744 RESID 62 (Q): CA 57.636 57.636 58.844 -1.208 RESID 62 (Q): CB 28.636 28.636 28.546 0.090 RESID 62 (Q): H 8.203 8.203 8.504 -0.301 RESID 63 (A): N 122.712 122.712 121.991 0.721 RESID 63 (A): HA 4.206 4.206 4.123 0.083 RESID 63 (A): C 178.922 178.922 178.798 0.124 RESID 63 (A): CA 53.896 53.896 54.511 -0.615 RESID 63 (A): CB 18.459 18.459 18.236 0.223 RESID 63 (A): H 8.004 8.004 7.966 0.038 RESID 64 (A): N 120.813 120.813 120.924 -0.111 RESID 64 (A): HA 4.232 4.232 4.139 0.093 RESID 64 (A): C 178.732 178.732 179.099 -0.367 RESID 64 (A): CA 53.516 53.516 54.053 -0.537 RESID 64 (A): CB 18.630 18.630 19.176 -0.546 RESID 64 (A): H 7.837 7.837 7.616 0.221 RESID 65 (L): N 119.196 119.196 118.574 0.622 RESID 65 (L): HA 4.257 4.257 4.216 0.041 RESID 65 (L): C 178.038 178.038 177.744 0.294 RESID 65 (L): CA 55.822 55.822 56.539 -0.717 RESID 65 (L): CB 42.264 42.264 41.876 0.389 RESID 65 (L): H 7.765 7.765 8.054 -0.289 RESID 66 (Q): N 119.365 119.365 114.056 5.309 RESID 66 (Q): HA 4.275 4.275 4.001 0.274 RESID 66 (Q): C 176.120 176.120 175.987 0.133 RESID 66 (Q): CA 56.067 56.067 57.004 -0.937 RESID 66 (Q): CB 29.132 29.132 26.351 2.781 RESID 66 (Q): H 7.967 7.967 7.945 0.022 RESID 67 (K): N 121.521 121.521 118.628 2.893 RESID 67 (K): HA 4.309 4.309 4.362 -0.053 RESID 67 (K): C 176.437 176.437 176.036 0.401 RESID 67 (K): CA 56.389 56.389 55.964 0.425 RESID 67 (K): CB 33.041 33.041 32.890 0.151 RESID 67 (K): H 8.053 8.053 7.916 0.137 RESID 68 (Q): N 121.970 121.970 118.076 3.894 RESID 68 (Q): HA 4.339 4.339 3.879 0.460 RESID 68 (Q): C 175.120 175.120 174.578 0.542 RESID 68 (Q): CA 56.000 56.000 57.126 -1.126 RESID 68 (Q): CB 29.498 29.498 27.070 2.428 RESID 68 (Q): H 8.314 8.314 8.363 -0.049 N HA C CA CB H RESID 3 (Q): -2.387 0.284 0.164 -1.108 1.192 -0.111 RESID 4 (K): 1.199 -0.013 -0.728 1.147 0.903 0.349 RESID 5 (Q): -1.246 0.016 0.315 0.392 -0.226 0.087 RESID 6 (Q): 0.988 -0.003 0.616 0.645 0.587 0.147 RESID 7 (I): -0.297 -0.258 -0.242 1.980 1.046 0.790 RESID 8 (M): -1.170 -0.036 -1.507 0.272 0.775 0.293 RESID 9 (A): -2.821 0.026 1.372 0.202 -0.035 -0.038 RESID 10 (A): -0.718 0.137 1.781 0.366 0.724 -0.170 RESID 11 (L): 1.629 -0.094 -0.282 0.500 -1.242 0.142 RESID 12 (N): -1.480 0.053 1.764 -2.352 -1.567 0.396 RESID 13 (S): -0.062 0.130 -0.205 -0.559 -0.296 0.006 RESID 14 (Q): 0.602 0.024 1.072 -0.366 -0.149 -0.299 RESID 15 (T): 0.200 -0.539 -0.255 1.570 -0.187 0.120 RESID 16 (A): -2.134 0.133 1.454 0.586 0.542 -0.390 RESID 17 (V): -1.015 0.010 1.207 1.307 0.098 -0.180 RESID 18 (Q): -0.333 0.046 1.414 0.518 0.752 0.340 RESID 19 (F): -0.439 0.288 -0.335 -1.136 -2.360 0.270 RESID 20 (Q): 0.470 0.108 0.398 -0.158 -0.675 0.229 RESID 21 (Q): -0.246 -0.014 0.185 0.321 -0.405 0.021 RESID 22 (Y): -1.369 0.107 0.832 1.220 0.548 -0.016 RESID 23 (A): -0.882 0.155 0.613 0.630 0.302 0.058 RESID 24 (A): -0.852 -0.160 -0.221 -0.018 -0.582 -0.198 RESID 25 (Q): -1.477 -0.045 0.030 -0.785 -0.201 -0.103 RESID 26 (Q): 0.083 -0.134 -0.153 -0.327 -0.241 -0.009 RESID 27 (Y): -2.242 0.151 -0.649 0.648 1.250 -0.284 RESID 28 (P): ----- -0.155 1.332 0.280 -0.708 ----- RESID 29 (G): -2.816 ----- -1.393 0.495 ----- -0.047 RESID 30 (N): -3.470 -0.003 -0.980 -0.760 0.658 -0.505 RESID 31 (Y): -0.934 -0.134 0.536 -0.941 -0.455 0.545 RESID 32 (E): 1.166 0.192 0.849 0.142 0.333 -0.033 RESID 33 (Q): -0.824 -0.049 0.590 -0.692 0.065 -0.743 RESID 34 (Q): -1.785 -0.226 -0.882 0.797 -1.030 -0.369 RESID 35 (Q): -3.566 -0.170 0.164 0.211 0.065 0.034 RESID 36 (I): 0.288 -0.060 0.159 0.038 0.727 -0.476 RESID 37 (L): -0.279 0.215 0.005 -0.411 -0.417 -0.025 RESID 38 (I): -0.236 -0.143 -0.599 1.361 0.781 0.344 RESID 39 (R): -1.657 0.307 0.582 -0.755 -0.050 -0.638 RESID 40 (Q): 0.651 0.102 1.023 0.278 -0.323 0.180 RESID 41 (L): 0.651 -0.138 -0.180 0.001 -0.980 0.280 RESID 42 (Q): 0.724 0.125 1.160 0.642 -0.324 -0.009 RESID 43 (E): -0.435 0.163 0.764 -0.142 -0.153 0.288 RESID 44 (Q): 0.558 -0.146 0.533 0.233 -0.053 0.255 RESID 45 (H): 0.852 -0.000 -0.799 1.108 1.728 0.966 RESID 46 (Y): -1.200 -0.138 -1.341 0.207 -0.678 -0.334 RESID 47 (Q): -1.479 0.040 0.664 -0.303 -0.322 -0.680 RESID 48 (Q): 0.102 -0.098 -0.392 -0.153 -0.111 0.177 RESID 49 (Y): -0.549 -0.464 -1.527 0.523 0.692 0.448 RESID 50 (M): -2.993 0.376 1.657 -0.159 -1.421 -0.214 RESID 51 (Q): 0.386 0.190 0.234 -0.525 0.041 -0.053 RESID 52 (Q): -0.538 -0.045 0.243 0.658 -0.016 0.129 RESID 53 (L): -0.305 -0.002 1.219 -0.048 0.630 0.187 RESID 54 (Y): -0.785 0.413 0.094 -1.901 -0.592 -0.425 RESID 55 (Q): -0.342 -0.168 0.678 -0.223 -0.307 0.038 RESID 56 (V): 0.372 0.243 0.528 -0.585 0.191 0.391 RESID 57 (Q): 1.038 0.112 0.511 0.058 0.123 -0.084 RESID 58 (L): -0.071 0.096 0.917 0.139 0.526 0.382 RESID 59 (A): 0.452 0.252 0.610 -0.710 0.001 -0.118 RESID 60 (Q): 0.742 0.200 -0.577 -0.753 0.239 0.066 RESID 61 (Q): 0.491 0.187 -0.636 -1.087 0.001 0.166 RESID 62 (Q): 0.079 0.095 -0.744 -1.208 0.090 -0.301 RESID 63 (A): 0.721 0.083 0.124 -0.615 0.223 0.038 RESID 64 (A): -0.111 0.093 -0.367 -0.537 -0.546 0.221 RESID 65 (L): 0.622 0.041 0.294 -0.717 0.389 -0.289 RESID 66 (Q): 5.309 0.274 0.133 -0.937 2.781 0.022 RESID 67 (K): 2.893 -0.053 0.401 0.425 0.151 0.137 RESID 68 (Q): 3.894 0.460 0.542 -1.126 2.428 -0.049 DATA CS_STAT_INFO N RMS: 1.544 ppm Count: 65 Average Difference: 0.283 +/- 1.530 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 68 Average Difference: -0.046 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 67 Average Difference: -0.201 +/- 0.818 ppm DATA CS_STAT_INFO CA RMS: 0.799 ppm Count: 67 Average Difference: 0.026 +/- 0.804 ppm DATA CS_STAT_INFO CB RMS: 0.823 ppm Count: 66 Average Difference: -0.075 +/- 0.826 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 65 Average Difference: -0.021 +/- 0.321 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.262 0.185 RESID 2 (Q): C 176.144 176.144 177.069 -0.925 RESID 2 (Q): CA 56.209 56.209 58.346 -2.137 RESID 2 (Q): CB 29.459 29.459 28.056 1.403 RESID 3 (Q): N 122.052 122.052 117.763 4.289 RESID 3 (Q): HA 4.323 4.323 4.035 0.288 RESID 3 (Q): C 176.988 176.988 178.299 -1.311 RESID 3 (Q): CA 57.403 57.403 58.766 -1.363 RESID 3 (Q): CB 29.239 29.239 28.177 1.062 RESID 3 (Q): H 8.780 8.780 8.778 0.002 RESID 4 (K): N 121.855 121.855 119.613 2.242 RESID 4 (K): HA 4.004 4.004 4.110 -0.106 RESID 4 (K): C 177.638 177.638 178.533 -0.895 RESID 4 (K): CA 60.239 60.239 59.016 1.223 RESID 4 (K): CB 32.699 32.699 32.255 0.444 RESID 4 (K): H 8.528 8.528 7.595 0.933 RESID 5 (Q): N 116.397 116.397 118.577 -2.180 RESID 5 (Q): HA 3.941 3.941 3.924 0.017 RESID 5 (Q): C 178.761 178.761 178.562 0.199 RESID 5 (Q): CA 59.349 59.349 58.949 0.400 RESID 5 (Q): CB 27.950 27.950 28.341 -0.391 RESID 5 (Q): H 8.223 8.223 7.685 0.538 RESID 6 (Q): N 119.262 119.262 118.334 0.928 RESID 6 (Q): HA 4.128 4.128 4.097 0.031 RESID 6 (Q): C 179.018 179.018 178.417 0.601 RESID 6 (Q): CA 59.089 59.089 58.858 0.231 RESID 6 (Q): CB 28.710 28.710 28.099 0.611 RESID 6 (Q): H 7.848 7.848 7.947 -0.099 RESID 7 (I): N 121.296 121.296 121.616 -0.320 RESID 7 (I): HA 3.583 3.583 3.852 -0.269 RESID 7 (I): C 177.833 177.833 178.165 -0.332 RESID 7 (I): CA 65.129 65.129 62.997 2.132 RESID 7 (I): CB 38.206 38.206 37.089 1.117 RESID 7 (I): H 8.095 8.095 7.249 0.846 RESID 8 (M): N 117.603 117.603 118.990 -1.387 RESID 8 (M): HA 3.985 3.985 4.065 -0.080 RESID 8 (M): C 177.355 177.355 178.555 -1.200 RESID 8 (M): CA 59.932 59.932 59.577 0.355 RESID 8 (M): CB 32.721 32.721 32.029 0.692 RESID 8 (M): H 8.672 8.672 8.316 0.356 RESID 9 (A): N 118.774 118.774 121.618 -2.844 RESID 9 (A): HA 4.046 4.046 4.015 0.031 RESID 9 (A): C 180.546 180.546 179.245 1.301 RESID 9 (A): CA 55.385 55.385 55.272 0.113 RESID 9 (A): CB 17.898 17.898 17.892 0.006 RESID 9 (A): H 7.795 7.795 8.475 -0.680 RESID 10 (A): N 120.854 120.854 121.662 -0.808 RESID 10 (A): HA 4.205 4.205 4.045 0.160 RESID 10 (A): C 181.200 181.200 179.442 1.758 RESID 10 (A): CA 55.012 55.012 54.731 0.281 RESID 10 (A): CB 19.261 19.261 18.438 0.823 RESID 10 (A): H 7.438 7.438 7.605 -0.167 RESID 11 (L): N 120.775 120.775 118.772 2.003 RESID 11 (L): HA 3.748 3.748 3.744 0.004 RESID 11 (L): C 179.041 179.041 179.244 -0.203 RESID 11 (L): CA 58.346 58.346 57.865 0.481 RESID 11 (L): CB 39.977 39.977 41.153 -1.176 RESID 11 (L): H 8.757 8.757 8.679 0.078 RESID 12 (N): N 116.313 116.313 118.153 -1.840 RESID 12 (N): HA 4.564 4.564 4.663 -0.099 RESID 12 (N): C 178.900 178.900 177.859 1.041 RESID 12 (N): CA 54.065 54.065 55.761 -1.696 RESID 12 (N): CB 36.993 36.993 37.913 -0.920 RESID 12 (N): H 8.850 8.850 8.623 0.227 RESID 13 (S): N 114.747 114.747 116.159 -1.412 RESID 13 (S): HA 4.370 4.370 4.187 0.183 RESID 13 (S): C 176.515 176.515 176.747 -0.232 RESID 13 (S): CA 61.141 61.141 61.966 -0.825 RESID 13 (S): CB 63.044 63.044 63.184 -0.140 RESID 13 (S): H 7.672 7.672 8.013 -0.341 RESID 14 (Q): N 119.954 119.954 117.456 2.498 RESID 14 (Q): HA 4.218 4.218 4.188 0.030 RESID 14 (Q): C 178.208 178.208 176.768 1.440 RESID 14 (Q): CA 57.749 57.749 57.909 -0.160 RESID 14 (Q): CB 28.700 28.700 28.518 0.182 RESID 14 (Q): H 7.573 7.573 7.831 -0.258 RESID 15 (T): N 107.493 107.493 106.723 0.770 RESID 15 (T): HA 3.899 3.899 4.468 -0.569 RESID 15 (T): C 174.683 174.683 174.676 0.007 RESID 15 (T): CA 61.551 61.551 59.938 1.613 RESID 15 (T): CB 69.226 69.226 69.934 -0.708 RESID 15 (T): H 7.741 7.741 7.306 0.435 RESID 16 (A): N 124.034 124.034 125.654 -1.620 RESID 16 (A): HA 4.135 4.135 4.046 0.089 RESID 16 (A): C 179.899 179.899 178.655 1.244 RESID 16 (A): CA 56.207 56.207 55.535 0.672 RESID 16 (A): CB 18.724 18.724 18.049 0.676 RESID 16 (A): H 6.873 6.873 7.474 -0.601 RESID 17 (V): N 117.150 117.150 117.959 -0.809 RESID 17 (V): HA 3.714 3.714 3.702 0.012 RESID 17 (V): C 178.537 178.537 177.113 1.424 RESID 17 (V): CA 66.508 66.508 65.301 1.207 RESID 17 (V): CB 31.693 31.693 31.578 0.115 RESID 17 (V): H 8.162 8.162 8.370 -0.208 RESID 18 (Q): N 119.489 119.489 119.653 -0.164 RESID 18 (Q): HA 4.057 4.057 4.232 -0.175 RESID 18 (Q): C 180.429 180.429 178.915 1.514 RESID 18 (Q): CA 59.699 59.699 58.895 0.804 RESID 18 (Q): CB 29.186 29.186 28.554 0.632 RESID 18 (Q): H 8.451 8.451 7.987 0.464 RESID 19 (F): N 117.940 117.940 118.903 -0.963 RESID 19 (F): HA 4.830 4.830 4.409 0.421 RESID 19 (F): C 177.858 177.858 178.338 -0.480 RESID 19 (F): CA 57.029 57.029 58.930 -1.901 RESID 19 (F): CB 35.905 35.905 38.116 -2.211 RESID 19 (F): H 8.924 8.924 8.741 0.183 RESID 20 (Q): N 120.297 120.297 119.427 0.870 RESID 20 (Q): HA 4.106 4.106 3.980 0.126 RESID 20 (Q): C 178.986 178.986 178.652 0.334 RESID 20 (Q): CA 59.563 59.563 59.673 -0.110 RESID 20 (Q): CB 27.895 27.895 28.576 -0.681 RESID 20 (Q): H 8.264 8.264 8.108 0.156 RESID 21 (Q): N 118.595 118.595 119.498 -0.903 RESID 21 (Q): HA 4.082 4.082 4.050 0.032 RESID 21 (Q): C 178.806 178.806 178.647 0.159 RESID 21 (Q): CA 59.170 59.170 59.112 0.058 RESID 21 (Q): CB 28.196 28.196 28.836 -0.640 RESID 21 (Q): H 8.527 8.527 8.469 0.058 RESID 22 (Y): N 119.594 119.594 121.570 -1.976 RESID 22 (Y): HA 4.247 4.247 4.327 -0.080 RESID 22 (Y): C 177.789 177.789 177.386 0.403 RESID 22 (Y): CA 61.712 61.712 60.164 1.548 RESID 22 (Y): CB 38.724 38.724 38.444 0.280 RESID 22 (Y): H 7.843 7.843 8.123 -0.280 RESID 23 (A): N 120.663 120.663 121.453 -0.790 RESID 23 (A): HA 3.857 3.857 3.720 0.137 RESID 23 (A): C 179.319 179.319 178.751 0.568 RESID 23 (A): CA 55.589 55.589 54.901 0.688 RESID 23 (A): CB 18.482 18.482 18.170 0.312 RESID 23 (A): H 8.612 8.612 8.573 0.039 RESID 24 (A): N 119.002 119.002 120.901 -1.899 RESID 24 (A): HA 3.938 3.938 4.091 -0.153 RESID 24 (A): C 178.987 178.987 178.807 0.180 RESID 24 (A): CA 54.317 54.317 54.236 0.081 RESID 24 (A): CB 17.891 17.891 18.441 -0.549 RESID 24 (A): H 8.168 8.168 8.194 -0.026 RESID 25 (Q): N 115.599 115.599 116.761 -1.162 RESID 25 (Q): HA 4.004 4.004 4.043 -0.039 RESID 25 (Q): C 177.818 177.818 178.193 -0.375 RESID 25 (Q): CA 57.454 57.454 58.157 -0.703 RESID 25 (Q): CB 28.455 28.455 28.968 -0.513 RESID 25 (Q): H 7.300 7.300 7.620 -0.320 RESID 26 (Q): N 116.989 116.989 116.482 0.507 RESID 26 (Q): HA 3.704 3.704 3.878 -0.174 RESID 26 (Q): C 175.979 175.979 175.889 0.090 RESID 26 (Q): CA 56.788 56.788 56.804 -0.016 RESID 26 (Q): CB 29.080 29.080 29.693 -0.613 RESID 26 (Q): H 7.401 7.401 7.390 0.011 RESID 27 (Y): N 114.712 114.712 118.044 -3.332 RESID 27 (Y): HA 5.078 5.078 4.886 0.192 RESID 27 (Y): C 172.931 172.931 173.660 -0.729 RESID 27 (Y): CA 55.167 55.167 54.627 0.540 RESID 27 (Y): CB 39.660 39.660 38.376 1.284 RESID 27 (Y): H 7.675 7.675 8.059 -0.384 RESID 28 (P): HA 4.362 4.362 4.345 0.017 RESID 28 (P): C 179.333 179.333 177.895 1.438 RESID 28 (P): CA 64.394 64.394 64.178 0.215 RESID 28 (P): CB 31.254 31.254 32.317 -1.063 RESID 29 (G): N 110.091 110.091 113.287 -3.196 RESID 29 (G): C 173.218 173.218 174.772 -1.554 RESID 29 (G): CA 45.912 45.912 45.281 0.631 RESID 29 (G): H 8.826 8.826 8.760 0.066 RESID 30 (N): N 118.603 118.603 122.049 -3.446 RESID 30 (N): HA 4.999 4.999 4.975 0.024 RESID 30 (N): C 173.977 173.977 174.836 -0.859 RESID 30 (N): CA 51.185 51.185 51.209 -0.024 RESID 30 (N): CB 38.426 38.426 37.154 1.272 RESID 30 (N): H 7.293 7.293 7.824 -0.531 RESID 31 (Y): N 125.240 125.240 126.521 -1.281 RESID 31 (Y): HA 3.898 3.898 4.071 -0.173 RESID 31 (Y): C 177.343 177.343 176.403 0.940 RESID 31 (Y): CA 61.811 61.811 62.915 -1.104 RESID 31 (Y): CB 38.357 38.357 38.683 -0.326 RESID 31 (Y): H 8.509 8.509 7.861 0.648 RESID 32 (E): N 118.993 118.993 116.492 2.501 RESID 32 (E): HA 3.900 3.900 3.597 0.303 RESID 32 (E): C 179.549 179.549 178.614 0.935 RESID 32 (E): CA 60.112 60.112 59.357 0.755 RESID 32 (E): CB 29.168 29.168 27.996 1.172 RESID 32 (E): H 8.714 8.714 8.704 0.010 RESID 33 (Q): N 117.037 117.037 118.957 -1.920 RESID 33 (Q): HA 3.733 3.733 3.854 -0.121 RESID 33 (Q): C 179.119 179.119 178.496 0.623 RESID 33 (Q): CA 57.702 57.702 58.230 -0.528 RESID 33 (Q): CB 27.626 27.626 27.501 0.125 RESID 33 (Q): H 7.536 7.536 8.278 -0.742 RESID 34 (Q): N 117.723 117.723 119.515 -1.792 RESID 34 (Q): HA 3.811 3.811 3.997 -0.186 RESID 34 (Q): C 177.634 177.634 178.525 -0.891 RESID 34 (Q): CA 60.165 60.165 59.352 0.813 RESID 34 (Q): CB 27.501 27.501 28.522 -1.021 RESID 34 (Q): H 7.968 7.968 8.180 -0.212 RESID 35 (Q): N 115.293 115.293 118.772 -3.479 RESID 35 (Q): HA 3.791 3.791 3.959 -0.168 RESID 35 (Q): C 178.757 178.757 178.568 0.189 RESID 35 (Q): CA 58.610 58.610 58.370 0.240 RESID 35 (Q): CB 28.205 28.205 28.123 0.081 RESID 35 (Q): H 7.870 7.870 7.795 0.075 RESID 36 (I): N 120.769 120.769 120.326 0.443 RESID 36 (I): HA 3.564 3.564 3.619 -0.055 RESID 36 (I): C 178.273 178.273 178.182 0.091 RESID 36 (I): CA 65.236 65.236 65.077 0.159 RESID 36 (I): CB 38.373 38.373 37.603 0.770 RESID 36 (I): H 7.503 7.503 7.997 -0.494 RESID 37 (L): N 121.056 121.056 121.411 -0.355 RESID 37 (L): HA 4.309 4.309 4.021 0.288 RESID 37 (L): C 178.348 178.348 178.162 0.186 RESID 37 (L): CA 57.734 57.734 57.889 -0.155 RESID 37 (L): CB 41.516 41.516 41.752 -0.236 RESID 37 (L): H 7.678 7.678 7.752 -0.074 RESID 38 (I): N 119.334 119.334 119.519 -0.185 RESID 38 (I): HA 3.341 3.341 3.399 -0.058 RESID 38 (I): C 177.371 177.371 177.895 -0.524 RESID 38 (I): CA 67.085 67.085 65.590 1.495 RESID 38 (I): CB 38.349 38.349 37.492 0.857 RESID 38 (I): H 8.702 8.702 8.168 0.534 RESID 39 (R): N 117.798 117.798 119.533 -1.735 RESID 39 (R): HA 4.215 4.215 3.958 0.257 RESID 39 (R): C 179.555 179.555 179.105 0.450 RESID 39 (R): CA 59.459 59.459 60.325 -0.866 RESID 39 (R): CB 29.752 29.752 29.936 -0.184 RESID 39 (R): H 7.739 7.739 8.247 -0.508 RESID 40 (Q): N 119.432 119.432 118.529 0.903 RESID 40 (Q): HA 4.137 4.137 4.061 0.076 RESID 40 (Q): C 179.522 179.522 178.642 0.880 RESID 40 (Q): CA 59.260 59.260 58.890 0.370 RESID 40 (Q): CB 28.358 28.358 28.495 -0.138 RESID 40 (Q): H 7.811 7.811 7.698 0.113 RESID 41 (L): N 121.592 121.592 120.457 1.135 RESID 41 (L): HA 3.687 3.687 3.679 0.008 RESID 41 (L): C 178.974 178.974 178.924 0.050 RESID 41 (L): CA 57.963 57.963 57.697 0.266 RESID 41 (L): CB 39.852 39.852 40.835 -0.983 RESID 41 (L): H 8.648 8.648 7.972 0.676 RESID 42 (Q): N 119.054 119.054 118.078 0.976 RESID 42 (Q): HA 4.544 4.544 4.257 0.287 RESID 42 (Q): C 180.176 180.176 178.656 1.520 RESID 42 (Q): CA 59.234 59.234 59.335 -0.101 RESID 42 (Q): CB 27.920 27.920 28.747 -0.827 RESID 42 (Q): H 8.641 8.641 8.402 0.239 RESID 43 (E): N 121.517 121.517 121.266 0.251 RESID 43 (E): HA 4.236 4.236 4.024 0.212 RESID 43 (E): C 179.721 179.721 178.947 0.774 RESID 43 (E): CA 59.667 59.667 59.651 0.016 RESID 43 (E): CB 29.258 29.258 29.459 -0.201 RESID 43 (E): H 8.111 8.111 7.770 0.341 RESID 44 (Q): N 119.240 119.240 118.219 1.021 RESID 44 (Q): HA 4.116 4.116 4.011 0.105 RESID 44 (Q): C 179.012 179.012 178.341 0.671 RESID 44 (Q): CA 59.149 59.149 59.163 -0.014 RESID 44 (Q): CB 28.854 28.854 28.740 0.114 RESID 44 (Q): H 8.372 8.372 8.262 0.110 RESID 45 (H): N 121.705 121.705 120.490 1.215 RESID 45 (H): HA 4.280 4.280 4.284 -0.004 RESID 45 (H): C 176.395 176.395 177.405 -1.010 RESID 45 (H): CA 60.359 60.359 59.078 1.281 RESID 45 (H): CB 32.325 32.325 30.521 1.804 RESID 45 (H): H 9.472 9.472 8.429 1.043 RESID 46 (Y): N 119.039 119.039 120.306 -1.267 RESID 46 (Y): HA 3.849 3.849 4.104 -0.255 RESID 46 (Y): C 176.664 176.664 177.996 -1.332 RESID 46 (Y): CA 62.251 62.251 61.899 0.352 RESID 46 (Y): CB 37.672 37.672 38.490 -0.818 RESID 46 (Y): H 8.253 8.253 8.272 -0.019 RESID 47 (Q): N 116.407 116.407 117.640 -1.233 RESID 47 (Q): HA 3.784 3.784 3.814 -0.030 RESID 47 (Q): C 179.048 179.048 178.406 0.642 RESID 47 (Q): CA 58.949 58.949 59.623 -0.674 RESID 47 (Q): CB 28.181 28.181 28.455 -0.274 RESID 47 (Q): H 7.814 7.814 8.344 -0.530 RESID 48 (Q): N 119.803 119.803 119.491 0.312 RESID 48 (Q): HA 3.977 3.977 4.058 -0.081 RESID 48 (Q): C 177.741 177.741 178.161 -0.420 RESID 48 (Q): CA 58.314 58.314 58.519 -0.205 RESID 48 (Q): CB 28.328 28.328 28.426 -0.098 RESID 48 (Q): H 8.645 8.645 8.533 0.112 RESID 49 (Y): N 121.342 121.342 121.629 -0.287 RESID 49 (Y): HA 3.640 3.640 4.117 -0.477 RESID 49 (Y): C 176.021 176.021 177.528 -1.507 RESID 49 (Y): CA 62.109 62.109 61.386 0.723 RESID 49 (Y): CB 38.907 38.907 38.187 0.720 RESID 49 (Y): H 9.105 9.105 8.411 0.694 RESID 50 (M): N 115.522 115.522 118.309 -2.787 RESID 50 (M): HA 4.040 4.040 3.661 0.379 RESID 50 (M): C 179.841 179.841 178.300 1.541 RESID 50 (M): CA 56.623 56.623 57.016 -0.393 RESID 50 (M): CB 30.099 30.099 31.669 -1.569 RESID 50 (M): H 8.060 8.060 8.226 -0.166 RESID 51 (Q): N 118.942 118.942 117.725 1.217 RESID 51 (Q): HA 4.065 4.065 3.909 0.156 RESID 51 (Q): C 178.707 178.707 178.645 0.062 RESID 51 (Q): CA 58.941 58.941 58.910 0.031 RESID 51 (Q): CB 28.489 28.489 28.041 0.448 RESID 51 (Q): H 7.830 7.830 7.926 -0.096 RESID 52 (Q): N 119.210 119.210 119.795 -0.585 RESID 52 (Q): HA 4.057 4.057 4.123 -0.066 RESID 52 (Q): C 178.738 178.738 178.449 0.289 RESID 52 (Q): CA 58.749 58.749 57.995 0.754 RESID 52 (Q): CB 28.403 28.403 28.319 0.084 RESID 52 (Q): H 8.187 8.187 7.931 0.256 RESID 53 (L): N 121.233 121.233 121.504 -0.271 RESID 53 (L): HA 3.841 3.841 3.853 -0.012 RESID 53 (L): C 179.191 179.191 178.016 1.175 RESID 53 (L): CA 57.745 57.745 57.814 -0.069 RESID 53 (L): CB 41.866 41.866 41.211 0.655 RESID 53 (L): H 8.441 8.441 8.134 0.307 RESID 54 (Y): N 118.505 118.505 119.344 -0.839 RESID 54 (Y): HA 4.318 4.318 3.906 0.412 RESID 54 (Y): C 177.535 177.535 177.477 0.058 RESID 54 (Y): CA 60.477 60.477 62.438 -1.961 RESID 54 (Y): CB 37.786 37.786 38.409 -0.623 RESID 54 (Y): H 7.819 7.819 8.234 -0.415 RESID 55 (Q): N 117.299 117.299 117.766 -0.467 RESID 55 (Q): HA 3.899 3.899 4.067 -0.168 RESID 55 (Q): C 179.041 179.041 178.354 0.687 RESID 55 (Q): CA 58.709 58.709 59.016 -0.307 RESID 55 (Q): CB 28.215 28.215 28.449 -0.234 RESID 55 (Q): H 7.735 7.735 7.707 0.028 RESID 56 (V): N 120.879 120.879 119.870 1.009 RESID 56 (V): HA 3.792 3.792 3.659 0.133 RESID 56 (V): C 178.262 178.262 178.145 0.117 RESID 56 (V): CA 65.942 65.942 66.260 -0.318 RESID 56 (V): CB 31.879 31.879 31.339 0.540 RESID 56 (V): H 8.014 8.014 7.593 0.421 RESID 57 (Q): N 120.513 120.513 119.834 0.679 RESID 57 (Q): HA 4.060 4.060 3.999 0.061 RESID 57 (Q): C 178.772 178.772 178.280 0.492 RESID 57 (Q): CA 58.616 58.616 58.324 0.292 RESID 57 (Q): CB 27.985 27.985 27.669 0.316 RESID 57 (Q): H 8.103 8.103 8.187 -0.084 RESID 58 (L): N 121.244 121.244 121.402 -0.158 RESID 58 (L): HA 4.005 4.005 3.968 0.037 RESID 58 (L): C 179.134 179.134 178.252 0.882 RESID 58 (L): CA 57.506 57.506 57.231 0.275 RESID 58 (L): CB 41.803 41.803 41.266 0.537 RESID 58 (L): H 8.176 8.176 7.811 0.365 RESID 59 (A): N 121.608 121.608 121.254 0.354 RESID 59 (A): HA 4.165 4.165 3.902 0.263 RESID 59 (A): C 180.497 180.497 179.888 0.609 RESID 59 (A): CA 54.582 54.582 55.229 -0.647 RESID 59 (A): CB 18.053 18.053 18.120 -0.067 RESID 59 (A): H 7.833 7.833 8.056 -0.223 RESID 60 (Q): N 118.335 118.335 117.752 0.583 RESID 60 (Q): HA 4.148 4.148 3.914 0.234 RESID 60 (Q): C 178.334 178.334 178.408 -0.074 RESID 60 (Q): CA 57.977 57.977 58.809 -0.832 RESID 60 (Q): CB 28.435 28.435 28.627 -0.192 RESID 60 (Q): H 8.081 8.081 7.818 0.263 RESID 61 (Q): N 120.206 120.206 119.888 0.318 RESID 61 (Q): HA 4.162 4.162 3.950 0.212 RESID 61 (Q): C 178.002 178.002 178.579 -0.577 RESID 61 (Q): CA 57.905 57.905 58.943 -1.038 RESID 61 (Q): CB 28.579 28.579 28.543 0.036 RESID 61 (Q): H 8.111 8.111 8.015 0.096 RESID 62 (Q): N 118.980 118.980 118.172 0.808 RESID 62 (Q): HA 4.129 4.129 4.050 0.079 RESID 62 (Q): C 177.624 177.624 178.272 -0.648 RESID 62 (Q): CA 57.636 57.636 58.558 -0.922 RESID 62 (Q): CB 28.636 28.636 28.425 0.211 RESID 62 (Q): H 8.203 8.203 8.502 -0.299 RESID 63 (A): N 122.712 122.712 121.815 0.897 RESID 63 (A): HA 4.206 4.206 4.147 0.059 RESID 63 (A): C 178.922 178.922 178.910 0.012 RESID 63 (A): CA 53.896 53.896 54.395 -0.499 RESID 63 (A): CB 18.459 18.459 18.163 0.296 RESID 63 (A): H 8.004 8.004 7.840 0.164 RESID 64 (A): N 120.813 120.813 120.747 0.066 RESID 64 (A): HA 4.232 4.232 4.141 0.091 RESID 64 (A): C 178.732 178.732 178.897 -0.165 RESID 64 (A): CA 53.516 53.516 54.048 -0.532 RESID 64 (A): CB 18.630 18.630 19.126 -0.496 RESID 64 (A): H 7.837 7.837 7.601 0.236 RESID 65 (L): N 119.196 119.196 118.781 0.415 RESID 65 (L): HA 4.257 4.257 4.244 0.013 RESID 65 (L): C 178.038 178.038 177.974 0.064 RESID 65 (L): CA 55.822 55.822 56.267 -0.445 RESID 65 (L): CB 42.264 42.264 42.080 0.184 RESID 65 (L): H 7.765 7.765 7.667 0.098 RESID 66 (Q): N 119.365 119.365 114.912 4.453 RESID 66 (Q): HA 4.275 4.275 4.005 0.270 RESID 66 (Q): C 176.120 176.120 175.998 0.122 RESID 66 (Q): CA 56.067 56.067 57.047 -0.980 RESID 66 (Q): CB 29.132 29.132 26.712 2.420 RESID 66 (Q): H 7.967 7.967 8.159 -0.192 RESID 67 (K): N 121.521 121.521 118.682 2.839 RESID 67 (K): HA 4.309 4.309 4.400 -0.091 RESID 67 (K): C 176.437 176.437 176.127 0.310 RESID 67 (K): CA 56.389 56.389 54.727 1.662 RESID 67 (K): CB 33.041 33.041 33.013 0.028 RESID 67 (K): H 8.053 8.053 8.157 -0.104 RESID 68 (Q): N 121.970 121.970 118.297 3.673 RESID 68 (Q): HA 4.339 4.339 3.999 0.340 RESID 68 (Q): C 175.120 175.120 175.401 -0.281 RESID 68 (Q): CA 56.000 56.000 56.727 -0.727 RESID 68 (Q): CB 29.498 29.498 27.357 2.141 RESID 68 (Q): H 8.314 8.314 8.432 -0.118 N HA C CA CB H RESID 3 (Q): 4.289 0.288 -1.311 -1.363 1.062 0.002 RESID 4 (K): 2.242 -0.106 -0.895 1.223 0.444 0.933 RESID 5 (Q): -2.180 0.017 0.199 0.400 -0.391 0.538 RESID 6 (Q): 0.928 0.031 0.601 0.231 0.611 -0.099 RESID 7 (I): -0.320 -0.269 -0.332 2.132 1.117 0.846 RESID 8 (M): -1.387 -0.080 -1.200 0.355 0.692 0.356 RESID 9 (A): -2.844 0.031 1.301 0.113 0.006 -0.680 RESID 10 (A): -0.808 0.160 1.758 0.281 0.823 -0.167 RESID 11 (L): 2.003 0.004 -0.203 0.481 -1.176 0.078 RESID 12 (N): -1.840 -0.099 1.041 -1.696 -0.920 0.227 RESID 13 (S): -1.412 0.183 -0.232 -0.825 -0.140 -0.341 RESID 14 (Q): 2.498 0.030 1.440 -0.160 0.182 -0.258 RESID 15 (T): 0.770 -0.569 0.007 1.613 -0.708 0.435 RESID 16 (A): -1.620 0.089 1.244 0.672 0.676 -0.601 RESID 17 (V): -0.809 0.012 1.424 1.207 0.115 -0.208 RESID 18 (Q): -0.164 -0.175 1.514 0.804 0.632 0.464 RESID 19 (F): -0.963 0.421 -0.480 -1.901 -2.211 0.183 RESID 20 (Q): 0.870 0.126 0.334 -0.110 -0.681 0.156 RESID 21 (Q): -0.903 0.032 0.159 0.058 -0.640 0.058 RESID 22 (Y): -1.976 -0.080 0.403 1.548 0.280 -0.280 RESID 23 (A): -0.790 0.137 0.568 0.688 0.312 0.039 RESID 24 (A): -1.899 -0.153 0.180 0.081 -0.549 -0.026 RESID 25 (Q): -1.162 -0.039 -0.375 -0.703 -0.513 -0.320 RESID 26 (Q): 0.507 -0.174 0.090 -0.016 -0.613 0.011 RESID 27 (Y): -3.332 0.192 -0.729 0.540 1.284 -0.384 RESID 28 (P): ----- 0.017 1.438 0.215 -1.063 ----- RESID 29 (G): -3.196 ----- -1.554 0.631 ----- 0.066 RESID 30 (N): -3.446 0.024 -0.859 -0.024 1.272 -0.531 RESID 31 (Y): -1.281 -0.173 0.940 -1.104 -0.326 0.648 RESID 32 (E): 2.501 0.303 0.935 0.755 1.172 0.010 RESID 33 (Q): -1.920 -0.121 0.623 -0.528 0.125 -0.742 RESID 34 (Q): -1.792 -0.186 -0.891 0.813 -1.021 -0.212 RESID 35 (Q): -3.479 -0.168 0.189 0.240 0.081 0.075 RESID 36 (I): 0.443 -0.055 0.091 0.159 0.770 -0.494 RESID 37 (L): -0.355 0.288 0.186 -0.155 -0.236 -0.074 RESID 38 (I): -0.185 -0.058 -0.524 1.495 0.857 0.534 RESID 39 (R): -1.735 0.257 0.450 -0.866 -0.184 -0.508 RESID 40 (Q): 0.903 0.076 0.880 0.370 -0.138 0.113 RESID 41 (L): 1.135 0.008 0.050 0.266 -0.983 0.676 RESID 42 (Q): 0.976 0.287 1.520 -0.101 -0.827 0.239 RESID 43 (E): 0.251 0.212 0.774 0.016 -0.201 0.341 RESID 44 (Q): 1.021 0.105 0.671 -0.014 0.114 0.110 RESID 45 (H): 1.215 -0.004 -1.010 1.281 1.804 1.043 RESID 46 (Y): -1.267 -0.255 -1.332 0.352 -0.818 -0.019 RESID 47 (Q): -1.233 -0.030 0.642 -0.674 -0.274 -0.530 RESID 48 (Q): 0.312 -0.081 -0.420 -0.205 -0.098 0.112 RESID 49 (Y): -0.287 -0.477 -1.507 0.723 0.720 0.694 RESID 50 (M): -2.787 0.379 1.541 -0.393 -1.569 -0.166 RESID 51 (Q): 1.217 0.156 0.062 0.031 0.448 -0.096 RESID 52 (Q): -0.585 -0.066 0.289 0.754 0.084 0.256 RESID 53 (L): -0.271 -0.012 1.175 -0.069 0.655 0.307 RESID 54 (Y): -0.839 0.412 0.058 -1.961 -0.623 -0.415 RESID 55 (Q): -0.467 -0.168 0.687 -0.307 -0.234 0.028 RESID 56 (V): 1.009 0.133 0.117 -0.318 0.540 0.421 RESID 57 (Q): 0.679 0.061 0.492 0.292 0.316 -0.084 RESID 58 (L): -0.158 0.037 0.882 0.275 0.537 0.365 RESID 59 (A): 0.354 0.263 0.609 -0.647 -0.067 -0.223 RESID 60 (Q): 0.583 0.234 -0.074 -0.832 -0.192 0.263 RESID 61 (Q): 0.318 0.212 -0.577 -1.038 0.036 0.096 RESID 62 (Q): 0.808 0.079 -0.648 -0.922 0.211 -0.299 RESID 63 (A): 0.897 0.059 0.012 -0.499 0.296 0.164 RESID 64 (A): 0.066 0.091 -0.165 -0.532 -0.496 0.236 RESID 65 (L): 0.415 0.013 0.064 -0.445 0.184 0.098 RESID 66 (Q): 4.453 0.270 0.122 -0.980 2.420 -0.192 RESID 67 (K): 2.839 -0.091 0.310 1.662 0.028 -0.104 RESID 68 (Q): 3.673 0.340 -0.281 -0.727 2.141 -0.118 DATA CS_STAT_INFO N RMS: 1.753 ppm Count: 65 Average Difference: 0.146 +/- 1.760 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 68 Average Difference: -0.047 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.829 ppm Count: 67 Average Difference: -0.172 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 67 Average Difference: -0.008 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 66 Average Difference: -0.099 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 65 Average Difference: -0.047 +/- 0.385 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.412 0.035 RESID 2 (Q): C 176.144 176.144 177.459 -1.315 RESID 2 (Q): CA 56.209 56.209 55.734 0.475 RESID 2 (Q): CB 29.459 29.459 29.412 0.047 RESID 3 (Q): N 122.052 122.052 124.441 -2.389 RESID 3 (Q): HA 4.323 4.323 4.038 0.285 RESID 3 (Q): C 176.988 176.988 176.827 0.161 RESID 3 (Q): CA 57.403 57.403 58.514 -1.111 RESID 3 (Q): CB 29.239 29.239 28.047 1.192 RESID 3 (Q): H 8.780 8.780 8.892 -0.112 RESID 4 (K): N 121.855 121.855 120.660 1.195 RESID 4 (K): HA 4.004 4.004 4.016 -0.012 RESID 4 (K): C 177.638 177.638 178.369 -0.731 RESID 4 (K): CA 60.239 60.239 59.095 1.144 RESID 4 (K): CB 32.699 32.699 31.796 0.904 RESID 4 (K): H 8.528 8.528 8.180 0.348 RESID 5 (Q): N 116.397 116.397 117.635 -1.238 RESID 5 (Q): HA 3.941 3.941 3.925 0.016 RESID 5 (Q): C 178.761 178.761 178.447 0.314 RESID 5 (Q): CA 59.349 59.349 58.956 0.393 RESID 5 (Q): CB 27.950 27.950 28.175 -0.225 RESID 5 (Q): H 8.223 8.223 8.135 0.088 RESID 6 (Q): N 119.262 119.262 118.269 0.993 RESID 6 (Q): HA 4.128 4.128 4.132 -0.004 RESID 6 (Q): C 179.018 179.018 178.402 0.616 RESID 6 (Q): CA 59.089 59.089 58.442 0.647 RESID 6 (Q): CB 28.710 28.710 28.124 0.586 RESID 6 (Q): H 7.848 7.848 7.701 0.147 RESID 7 (I): N 121.296 121.296 121.598 -0.302 RESID 7 (I): HA 3.583 3.583 3.841 -0.258 RESID 7 (I): C 177.833 177.833 178.075 -0.242 RESID 7 (I): CA 65.129 65.129 63.155 1.974 RESID 7 (I): CB 38.206 38.206 37.159 1.047 RESID 7 (I): H 8.095 8.095 7.305 0.790 RESID 8 (M): N 117.603 117.603 118.770 -1.167 RESID 8 (M): HA 3.985 3.985 4.022 -0.037 RESID 8 (M): C 177.355 177.355 178.863 -1.508 RESID 8 (M): CA 59.932 59.932 59.658 0.274 RESID 8 (M): CB 32.721 32.721 31.947 0.774 RESID 8 (M): H 8.672 8.672 8.380 0.292 RESID 9 (A): N 118.774 118.774 121.599 -2.825 RESID 9 (A): HA 4.046 4.046 4.020 0.026 RESID 9 (A): C 180.546 180.546 179.174 1.372 RESID 9 (A): CA 55.385 55.385 55.183 0.202 RESID 9 (A): CB 17.898 17.898 17.932 -0.034 RESID 9 (A): H 7.795 7.795 7.833 -0.038 RESID 10 (A): N 120.854 120.854 121.573 -0.719 RESID 10 (A): HA 4.205 4.205 4.068 0.137 RESID 10 (A): C 181.200 181.200 179.419 1.781 RESID 10 (A): CA 55.012 55.012 54.645 0.367 RESID 10 (A): CB 19.261 19.261 18.537 0.724 RESID 10 (A): H 7.438 7.438 7.607 -0.169 RESID 11 (L): N 120.775 120.775 119.155 1.620 RESID 11 (L): HA 3.748 3.748 3.841 -0.093 RESID 11 (L): C 179.041 179.041 179.324 -0.283 RESID 11 (L): CA 58.346 58.346 57.850 0.496 RESID 11 (L): CB 39.977 39.977 41.218 -1.241 RESID 11 (L): H 8.757 8.757 8.616 0.141 RESID 12 (N): N 116.313 116.313 117.788 -1.475 RESID 12 (N): HA 4.564 4.564 4.510 0.054 RESID 12 (N): C 178.900 178.900 177.138 1.762 RESID 12 (N): CA 54.065 54.065 56.418 -2.353 RESID 12 (N): CB 36.993 36.993 38.560 -1.567 RESID 12 (N): H 8.850 8.850 8.455 0.395 RESID 13 (S): N 114.747 114.747 114.806 -0.059 RESID 13 (S): HA 4.370 4.370 4.241 0.129 RESID 13 (S): C 176.515 176.515 176.720 -0.205 RESID 13 (S): CA 61.141 61.141 61.700 -0.559 RESID 13 (S): CB 63.044 63.044 63.341 -0.297 RESID 13 (S): H 7.672 7.672 7.666 0.006 RESID 14 (Q): N 119.954 119.954 119.359 0.595 RESID 14 (Q): HA 4.218 4.218 4.193 0.025 RESID 14 (Q): C 178.208 178.208 177.136 1.072 RESID 14 (Q): CA 57.749 57.749 58.117 -0.368 RESID 14 (Q): CB 28.700 28.700 28.848 -0.148 RESID 14 (Q): H 7.573 7.573 7.872 -0.299 RESID 15 (T): N 107.493 107.493 107.290 0.203 RESID 15 (T): HA 3.899 3.899 4.438 -0.539 RESID 15 (T): C 174.683 174.683 174.940 -0.257 RESID 15 (T): CA 61.551 61.551 59.986 1.565 RESID 15 (T): CB 69.226 69.226 69.416 -0.190 RESID 15 (T): H 7.741 7.741 7.622 0.119 RESID 16 (A): N 124.034 124.034 126.166 -2.132 RESID 16 (A): HA 4.135 4.135 4.002 0.133 RESID 16 (A): C 179.899 179.899 178.446 1.453 RESID 16 (A): CA 56.207 56.207 55.620 0.587 RESID 16 (A): CB 18.724 18.724 18.183 0.541 RESID 16 (A): H 6.873 6.873 7.263 -0.390 RESID 17 (V): N 117.150 117.150 118.158 -1.008 RESID 17 (V): HA 3.714 3.714 3.705 0.009 RESID 17 (V): C 178.537 178.537 177.327 1.210 RESID 17 (V): CA 66.508 66.508 65.193 1.315 RESID 17 (V): CB 31.693 31.693 31.595 0.098 RESID 17 (V): H 8.162 8.162 8.342 -0.180 RESID 18 (Q): N 119.489 119.489 119.829 -0.340 RESID 18 (Q): HA 4.057 4.057 4.012 0.045 RESID 18 (Q): C 180.429 180.429 179.014 1.415 RESID 18 (Q): CA 59.699 59.699 59.182 0.517 RESID 18 (Q): CB 29.186 29.186 28.434 0.752 RESID 18 (Q): H 8.451 8.451 8.110 0.341 RESID 19 (F): N 117.940 117.940 118.380 -0.440 RESID 19 (F): HA 4.830 4.830 4.542 0.288 RESID 19 (F): C 177.858 177.858 178.193 -0.335 RESID 19 (F): CA 57.029 57.029 58.168 -1.139 RESID 19 (F): CB 35.905 35.905 38.266 -2.361 RESID 19 (F): H 8.924 8.924 8.654 0.270 RESID 20 (Q): N 120.297 120.297 119.825 0.472 RESID 20 (Q): HA 4.106 4.106 3.997 0.109 RESID 20 (Q): C 178.986 178.986 178.588 0.398 RESID 20 (Q): CA 59.563 59.563 59.721 -0.158 RESID 20 (Q): CB 27.895 27.895 28.570 -0.675 RESID 20 (Q): H 8.264 8.264 8.035 0.229 RESID 21 (Q): N 118.595 118.595 118.842 -0.247 RESID 21 (Q): HA 4.082 4.082 4.096 -0.014 RESID 21 (Q): C 178.806 178.806 178.622 0.184 RESID 21 (Q): CA 59.170 59.170 58.848 0.322 RESID 21 (Q): CB 28.196 28.196 28.601 -0.405 RESID 21 (Q): H 8.527 8.527 8.504 0.023 RESID 22 (Y): N 119.594 119.594 120.966 -1.372 RESID 22 (Y): HA 4.247 4.247 4.139 0.108 RESID 22 (Y): C 177.789 177.789 176.959 0.830 RESID 22 (Y): CA 61.712 61.712 60.496 1.216 RESID 22 (Y): CB 38.724 38.724 38.176 0.548 RESID 22 (Y): H 7.843 7.843 7.859 -0.016 RESID 23 (A): N 120.663 120.663 121.540 -0.877 RESID 23 (A): HA 3.857 3.857 3.703 0.154 RESID 23 (A): C 179.319 179.319 178.706 0.613 RESID 23 (A): CA 55.589 55.589 54.958 0.631 RESID 23 (A): CB 18.482 18.482 18.180 0.302 RESID 23 (A): H 8.612 8.612 8.555 0.057 RESID 24 (A): N 119.002 119.002 119.853 -0.851 RESID 24 (A): HA 3.938 3.938 4.099 -0.161 RESID 24 (A): C 178.987 178.987 179.206 -0.219 RESID 24 (A): CA 54.317 54.317 54.332 -0.015 RESID 24 (A): CB 17.891 17.891 18.473 -0.582 RESID 24 (A): H 8.168 8.168 8.366 -0.198 RESID 25 (Q): N 115.599 115.599 117.078 -1.479 RESID 25 (Q): HA 4.004 4.004 4.049 -0.045 RESID 25 (Q): C 177.818 177.818 177.787 0.031 RESID 25 (Q): CA 57.454 57.454 58.238 -0.784 RESID 25 (Q): CB 28.455 28.455 28.656 -0.201 RESID 25 (Q): H 7.300 7.300 7.403 -0.103 RESID 26 (Q): N 116.989 116.989 116.909 0.080 RESID 26 (Q): HA 3.704 3.704 3.838 -0.134 RESID 26 (Q): C 175.979 175.979 176.133 -0.154 RESID 26 (Q): CA 56.788 56.788 57.117 -0.329 RESID 26 (Q): CB 29.080 29.080 29.321 -0.241 RESID 26 (Q): H 7.401 7.401 7.410 -0.009 RESID 27 (Y): N 114.712 114.712 116.948 -2.236 RESID 27 (Y): HA 5.078 5.078 4.927 0.151 RESID 27 (Y): C 172.931 172.931 173.580 -0.649 RESID 27 (Y): CA 55.167 55.167 54.522 0.645 RESID 27 (Y): CB 39.660 39.660 38.411 1.248 RESID 27 (Y): H 7.675 7.675 7.960 -0.285 RESID 28 (P): HA 4.362 4.362 4.516 -0.154 RESID 28 (P): C 179.333 179.333 178.003 1.330 RESID 28 (P): CA 64.394 64.394 64.113 0.281 RESID 28 (P): CB 31.254 31.254 31.961 -0.707 RESID 29 (G): N 110.091 110.091 112.904 -2.813 RESID 29 (G): C 173.218 173.218 174.610 -1.392 RESID 29 (G): CA 45.912 45.912 45.420 0.492 RESID 29 (G): H 8.826 8.826 8.874 -0.048 RESID 30 (N): N 118.603 118.603 122.065 -3.462 RESID 30 (N): HA 4.999 4.999 5.003 -0.004 RESID 30 (N): C 173.977 173.977 174.955 -0.978 RESID 30 (N): CA 51.185 51.185 51.942 -0.757 RESID 30 (N): CB 38.426 38.426 37.774 0.652 RESID 30 (N): H 7.293 7.293 7.797 -0.504 RESID 31 (Y): N 125.240 125.240 126.178 -0.938 RESID 31 (Y): HA 3.898 3.898 4.033 -0.135 RESID 31 (Y): C 177.343 177.343 176.805 0.538 RESID 31 (Y): CA 61.811 61.811 62.746 -0.935 RESID 31 (Y): CB 38.357 38.357 38.813 -0.456 RESID 31 (Y): H 8.509 8.509 7.964 0.545 RESID 32 (E): N 118.993 118.993 117.830 1.163 RESID 32 (E): HA 3.900 3.900 3.708 0.192 RESID 32 (E): C 179.549 179.549 178.699 0.850 RESID 32 (E): CA 60.112 60.112 59.968 0.144 RESID 32 (E): CB 29.168 29.168 28.834 0.334 RESID 32 (E): H 8.714 8.714 8.746 -0.032 RESID 33 (Q): N 117.037 117.037 117.864 -0.827 RESID 33 (Q): HA 3.733 3.733 3.783 -0.050 RESID 33 (Q): C 179.119 179.119 178.528 0.591 RESID 33 (Q): CA 57.702 57.702 58.392 -0.690 RESID 33 (Q): CB 27.626 27.626 27.561 0.065 RESID 33 (Q): H 7.536 7.536 8.279 -0.743 RESID 34 (Q): N 117.723 117.723 119.514 -1.791 RESID 34 (Q): HA 3.811 3.811 4.037 -0.226 RESID 34 (Q): C 177.634 177.634 178.515 -0.881 RESID 34 (Q): CA 60.165 60.165 59.369 0.796 RESID 34 (Q): CB 27.501 27.501 28.532 -1.031 RESID 34 (Q): H 7.968 7.968 8.339 -0.371 RESID 35 (Q): N 115.293 115.293 118.858 -3.565 RESID 35 (Q): HA 3.791 3.791 3.961 -0.170 RESID 35 (Q): C 178.757 178.757 178.594 0.163 RESID 35 (Q): CA 58.610 58.610 58.398 0.212 RESID 35 (Q): CB 28.205 28.205 28.141 0.064 RESID 35 (Q): H 7.870 7.870 7.835 0.035 RESID 36 (I): N 120.769 120.769 120.484 0.285 RESID 36 (I): HA 3.564 3.564 3.624 -0.060 RESID 36 (I): C 178.273 178.273 178.115 0.158 RESID 36 (I): CA 65.236 65.236 65.201 0.035 RESID 36 (I): CB 38.373 38.373 37.646 0.727 RESID 36 (I): H 7.503 7.503 7.979 -0.476 RESID 37 (L): N 121.056 121.056 121.327 -0.271 RESID 37 (L): HA 4.309 4.309 4.095 0.214 RESID 37 (L): C 178.348 178.348 178.343 0.005 RESID 37 (L): CA 57.734 57.734 58.139 -0.405 RESID 37 (L): CB 41.516 41.516 41.934 -0.418 RESID 37 (L): H 7.678 7.678 7.700 -0.022 RESID 38 (I): N 119.334 119.334 119.578 -0.244 RESID 38 (I): HA 3.341 3.341 3.485 -0.144 RESID 38 (I): C 177.371 177.371 177.968 -0.597 RESID 38 (I): CA 67.085 67.085 65.724 1.361 RESID 38 (I): CB 38.349 38.349 37.568 0.781 RESID 38 (I): H 8.702 8.702 8.360 0.342 RESID 39 (R): N 117.798 117.798 119.460 -1.662 RESID 39 (R): HA 4.215 4.215 3.908 0.307 RESID 39 (R): C 179.555 179.555 178.972 0.583 RESID 39 (R): CA 59.459 59.459 60.216 -0.757 RESID 39 (R): CB 29.752 29.752 29.801 -0.049 RESID 39 (R): H 7.739 7.739 8.378 -0.639 RESID 40 (Q): N 119.432 119.432 118.783 0.649 RESID 40 (Q): HA 4.137 4.137 4.035 0.102 RESID 40 (Q): C 179.522 179.522 178.500 1.022 RESID 40 (Q): CA 59.260 59.260 58.983 0.278 RESID 40 (Q): CB 28.358 28.358 28.682 -0.324 RESID 40 (Q): H 7.811 7.811 7.630 0.181 RESID 41 (L): N 121.592 121.592 120.940 0.652 RESID 41 (L): HA 3.687 3.687 3.825 -0.138 RESID 41 (L): C 178.974 178.974 179.154 -0.180 RESID 41 (L): CA 57.963 57.963 57.961 0.002 RESID 41 (L): CB 39.852 39.852 40.831 -0.979 RESID 41 (L): H 8.648 8.648 8.367 0.281 RESID 42 (Q): N 119.054 119.054 118.334 0.720 RESID 42 (Q): HA 4.544 4.544 4.418 0.126 RESID 42 (Q): C 180.176 180.176 179.018 1.158 RESID 42 (Q): CA 59.234 59.234 58.595 0.639 RESID 42 (Q): CB 27.920 27.920 28.244 -0.324 RESID 42 (Q): H 8.641 8.641 8.652 -0.011 RESID 43 (E): N 121.517 121.517 121.947 -0.430 RESID 43 (E): HA 4.236 4.236 4.072 0.164 RESID 43 (E): C 179.721 179.721 178.957 0.764 RESID 43 (E): CA 59.667 59.667 59.810 -0.143 RESID 43 (E): CB 29.258 29.258 29.411 -0.153 RESID 43 (E): H 8.111 8.111 7.823 0.288 RESID 44 (Q): N 119.240 119.240 118.679 0.561 RESID 44 (Q): HA 4.116 4.116 4.262 -0.146 RESID 44 (Q): C 179.012 179.012 178.479 0.533 RESID 44 (Q): CA 59.149 59.149 58.915 0.234 RESID 44 (Q): CB 28.854 28.854 28.908 -0.054 RESID 44 (Q): H 8.372 8.372 8.116 0.256 RESID 45 (H): N 121.705 121.705 120.855 0.850 RESID 45 (H): HA 4.280 4.280 4.280 0.000 RESID 45 (H): C 176.395 176.395 177.193 -0.798 RESID 45 (H): CA 60.359 60.359 59.252 1.107 RESID 45 (H): CB 32.325 32.325 30.598 1.728 RESID 45 (H): H 9.472 9.472 8.505 0.967 RESID 46 (Y): N 119.039 119.039 120.239 -1.200 RESID 46 (Y): HA 3.849 3.849 3.987 -0.138 RESID 46 (Y): C 176.664 176.664 178.005 -1.341 RESID 46 (Y): CA 62.251 62.251 62.044 0.207 RESID 46 (Y): CB 37.672 37.672 38.349 -0.677 RESID 46 (Y): H 8.253 8.253 8.589 -0.336 RESID 47 (Q): N 116.407 116.407 117.882 -1.475 RESID 47 (Q): HA 3.784 3.784 3.745 0.039 RESID 47 (Q): C 179.048 179.048 178.385 0.663 RESID 47 (Q): CA 58.949 58.949 59.251 -0.302 RESID 47 (Q): CB 28.181 28.181 28.503 -0.322 RESID 47 (Q): H 7.814 7.814 8.493 -0.679 RESID 48 (Q): N 119.803 119.803 119.699 0.104 RESID 48 (Q): HA 3.977 3.977 4.075 -0.098 RESID 48 (Q): C 177.741 177.741 178.132 -0.391 RESID 48 (Q): CA 58.314 58.314 58.465 -0.151 RESID 48 (Q): CB 28.328 28.328 28.438 -0.110 RESID 48 (Q): H 8.645 8.645 8.466 0.179 RESID 49 (Y): N 121.342 121.342 121.893 -0.551 RESID 49 (Y): HA 3.640 3.640 4.104 -0.464 RESID 49 (Y): C 176.021 176.021 177.548 -1.527 RESID 49 (Y): CA 62.109 62.109 61.586 0.523 RESID 49 (Y): CB 38.907 38.907 38.214 0.693 RESID 49 (Y): H 9.105 9.105 8.656 0.449 RESID 50 (M): N 115.522 115.522 118.521 -2.999 RESID 50 (M): HA 4.040 4.040 3.664 0.376 RESID 50 (M): C 179.841 179.841 178.184 1.657 RESID 50 (M): CA 56.623 56.623 56.784 -0.161 RESID 50 (M): CB 30.099 30.099 31.519 -1.420 RESID 50 (M): H 8.060 8.060 8.274 -0.214 RESID 51 (Q): N 118.942 118.942 118.551 0.391 RESID 51 (Q): HA 4.065 4.065 3.876 0.189 RESID 51 (Q): C 178.707 178.707 178.473 0.234 RESID 51 (Q): CA 58.941 58.941 59.465 -0.524 RESID 51 (Q): CB 28.489 28.489 28.449 0.040 RESID 51 (Q): H 7.830 7.830 7.882 -0.052 RESID 52 (Q): N 119.210 119.210 119.751 -0.541 RESID 52 (Q): HA 4.057 4.057 4.102 -0.045 RESID 52 (Q): C 178.738 178.738 178.495 0.243 RESID 52 (Q): CA 58.749 58.749 58.089 0.660 RESID 52 (Q): CB 28.403 28.403 28.419 -0.017 RESID 52 (Q): H 8.187 8.187 8.059 0.128 RESID 53 (L): N 121.233 121.233 121.542 -0.309 RESID 53 (L): HA 3.841 3.841 3.843 -0.002 RESID 53 (L): C 179.191 179.191 177.972 1.219 RESID 53 (L): CA 57.745 57.745 57.795 -0.050 RESID 53 (L): CB 41.866 41.866 41.235 0.631 RESID 53 (L): H 8.441 8.441 8.256 0.185 RESID 54 (Y): N 118.505 118.505 119.283 -0.778 RESID 54 (Y): HA 4.318 4.318 3.905 0.413 RESID 54 (Y): C 177.535 177.535 177.441 0.094 RESID 54 (Y): CA 60.477 60.477 62.377 -1.900 RESID 54 (Y): CB 37.786 37.786 38.377 -0.591 RESID 54 (Y): H 7.819 7.819 8.246 -0.427 RESID 55 (Q): N 117.299 117.299 117.645 -0.346 RESID 55 (Q): HA 3.899 3.899 4.066 -0.167 RESID 55 (Q): C 179.041 179.041 178.363 0.678 RESID 55 (Q): CA 58.709 58.709 58.932 -0.223 RESID 55 (Q): CB 28.215 28.215 28.523 -0.308 RESID 55 (Q): H 7.735 7.735 7.695 0.040 RESID 56 (V): N 120.879 120.879 120.501 0.378 RESID 56 (V): HA 3.792 3.792 3.549 0.243 RESID 56 (V): C 178.262 178.262 177.736 0.526 RESID 56 (V): CA 65.942 65.942 66.526 -0.584 RESID 56 (V): CB 31.879 31.879 31.688 0.191 RESID 56 (V): H 8.014 8.014 7.624 0.390 RESID 57 (Q): N 120.513 120.513 119.475 1.038 RESID 57 (Q): HA 4.060 4.060 3.948 0.112 RESID 57 (Q): C 178.772 178.772 178.262 0.510 RESID 57 (Q): CA 58.616 58.616 58.559 0.057 RESID 57 (Q): CB 27.985 27.985 27.863 0.122 RESID 57 (Q): H 8.103 8.103 8.187 -0.084 RESID 58 (L): N 121.244 121.244 121.313 -0.069 RESID 58 (L): HA 4.005 4.005 3.909 0.096 RESID 58 (L): C 179.134 179.134 178.218 0.916 RESID 58 (L): CA 57.506 57.506 57.364 0.142 RESID 58 (L): CB 41.803 41.803 41.277 0.526 RESID 58 (L): H 8.176 8.176 7.796 0.380 RESID 59 (A): N 121.608 121.608 121.160 0.448 RESID 59 (A): HA 4.165 4.165 3.913 0.252 RESID 59 (A): C 180.497 180.497 179.886 0.611 RESID 59 (A): CA 54.582 54.582 55.292 -0.710 RESID 59 (A): CB 18.053 18.053 18.052 0.001 RESID 59 (A): H 7.833 7.833 7.953 -0.120 RESID 60 (Q): N 118.335 118.335 117.594 0.741 RESID 60 (Q): HA 4.148 4.148 3.948 0.200 RESID 60 (Q): C 178.334 178.334 178.912 -0.578 RESID 60 (Q): CA 57.977 57.977 58.732 -0.755 RESID 60 (Q): CB 28.435 28.435 28.197 0.238 RESID 60 (Q): H 8.081 8.081 8.013 0.068 RESID 61 (Q): N 120.206 120.206 119.713 0.493 RESID 61 (Q): HA 4.162 4.162 3.975 0.187 RESID 61 (Q): C 178.002 178.002 178.637 -0.635 RESID 61 (Q): CA 57.905 57.905 58.990 -1.085 RESID 61 (Q): CB 28.579 28.579 28.578 0.001 RESID 61 (Q): H 8.111 8.111 7.944 0.167 RESID 62 (Q): N 118.980 118.980 118.908 0.072 RESID 62 (Q): HA 4.129 4.129 4.033 0.096 RESID 62 (Q): C 177.624 177.624 178.367 -0.743 RESID 62 (Q): CA 57.636 57.636 58.846 -1.210 RESID 62 (Q): CB 28.636 28.636 28.545 0.091 RESID 62 (Q): H 8.203 8.203 8.610 -0.407 RESID 63 (A): N 122.712 122.712 121.988 0.724 RESID 63 (A): HA 4.206 4.206 4.124 0.082 RESID 63 (A): C 178.922 178.922 178.798 0.124 RESID 63 (A): CA 53.896 53.896 54.510 -0.614 RESID 63 (A): CB 18.459 18.459 18.236 0.223 RESID 63 (A): H 8.004 8.004 7.966 0.038 RESID 64 (A): N 120.813 120.813 120.927 -0.114 RESID 64 (A): HA 4.232 4.232 4.139 0.093 RESID 64 (A): C 178.732 178.732 179.099 -0.367 RESID 64 (A): CA 53.516 53.516 54.054 -0.538 RESID 64 (A): CB 18.630 18.630 19.176 -0.546 RESID 64 (A): H 7.837 7.837 7.616 0.221 RESID 65 (L): N 119.196 119.196 118.575 0.621 RESID 65 (L): HA 4.257 4.257 4.215 0.042 RESID 65 (L): C 178.038 178.038 177.746 0.292 RESID 65 (L): CA 55.822 55.822 56.541 -0.719 RESID 65 (L): CB 42.264 42.264 41.876 0.389 RESID 65 (L): H 7.765 7.765 8.054 -0.289 RESID 66 (Q): N 119.365 119.365 114.051 5.314 RESID 66 (Q): HA 4.275 4.275 4.001 0.274 RESID 66 (Q): C 176.120 176.120 175.989 0.131 RESID 66 (Q): CA 56.067 56.067 57.005 -0.938 RESID 66 (Q): CB 29.132 29.132 26.353 2.779 RESID 66 (Q): H 7.967 7.967 7.948 0.019 RESID 67 (K): N 121.521 121.521 118.629 2.892 RESID 67 (K): HA 4.309 4.309 4.362 -0.053 RESID 67 (K): C 176.437 176.437 176.037 0.400 RESID 67 (K): CA 56.389 56.389 55.965 0.424 RESID 67 (K): CB 33.041 33.041 32.890 0.151 RESID 67 (K): H 8.053 8.053 7.917 0.136 RESID 68 (Q): N 121.970 121.970 118.073 3.897 RESID 68 (Q): HA 4.339 4.339 3.879 0.460 RESID 68 (Q): C 175.120 175.120 174.576 0.544 RESID 68 (Q): CA 56.000 56.000 57.124 -1.124 RESID 68 (Q): CB 29.498 29.498 27.070 2.428 RESID 68 (Q): H 8.314 8.314 8.363 -0.049 N HA C CA CB H RESID 3 (Q): -2.389 0.285 0.161 -1.111 1.192 -0.112 RESID 4 (K): 1.195 -0.012 -0.731 1.144 0.904 0.348 RESID 5 (Q): -1.238 0.016 0.314 0.393 -0.225 0.088 RESID 6 (Q): 0.993 -0.004 0.616 0.647 0.586 0.147 RESID 7 (I): -0.302 -0.258 -0.242 1.974 1.047 0.790 RESID 8 (M): -1.167 -0.037 -1.508 0.274 0.774 0.292 RESID 9 (A): -2.825 0.026 1.372 0.202 -0.034 -0.038 RESID 10 (A): -0.719 0.137 1.781 0.367 0.724 -0.169 RESID 11 (L): 1.620 -0.093 -0.283 0.496 -1.241 0.141 RESID 12 (N): -1.475 0.054 1.762 -2.353 -1.567 0.395 RESID 13 (S): -0.059 0.129 -0.205 -0.559 -0.297 0.006 RESID 14 (Q): 0.595 0.025 1.072 -0.368 -0.148 -0.299 RESID 15 (T): 0.203 -0.539 -0.257 1.565 -0.190 0.119 RESID 16 (A): -2.132 0.133 1.453 0.587 0.541 -0.390 RESID 17 (V): -1.008 0.009 1.210 1.315 0.098 -0.180 RESID 18 (Q): -0.340 0.045 1.415 0.517 0.752 0.341 RESID 19 (F): -0.440 0.288 -0.335 -1.139 -2.361 0.270 RESID 20 (Q): 0.472 0.109 0.398 -0.158 -0.675 0.229 RESID 21 (Q): -0.247 -0.014 0.184 0.322 -0.405 0.023 RESID 22 (Y): -1.372 0.108 0.830 1.216 0.548 -0.016 RESID 23 (A): -0.877 0.154 0.613 0.631 0.302 0.057 RESID 24 (A): -0.851 -0.161 -0.219 -0.015 -0.582 -0.198 RESID 25 (Q): -1.479 -0.045 0.031 -0.784 -0.201 -0.103 RESID 26 (Q): 0.080 -0.134 -0.154 -0.329 -0.241 -0.009 RESID 27 (Y): -2.236 0.151 -0.649 0.645 1.248 -0.285 RESID 28 (P): ----- -0.154 1.330 0.281 -0.707 ----- RESID 29 (G): -2.813 ----- -1.392 0.492 ----- -0.048 RESID 30 (N): -3.462 -0.004 -0.978 -0.757 0.652 -0.504 RESID 31 (Y): -0.938 -0.135 0.538 -0.935 -0.456 0.545 RESID 32 (E): 1.163 0.192 0.850 0.144 0.334 -0.032 RESID 33 (Q): -0.827 -0.050 0.591 -0.690 0.065 -0.743 RESID 34 (Q): -1.791 -0.226 -0.881 0.796 -1.031 -0.371 RESID 35 (Q): -3.565 -0.170 0.163 0.212 0.064 0.035 RESID 36 (I): 0.285 -0.060 0.158 0.035 0.727 -0.476 RESID 37 (L): -0.271 0.214 0.005 -0.405 -0.418 -0.022 RESID 38 (I): -0.244 -0.144 -0.597 1.361 0.781 0.342 RESID 39 (R): -1.662 0.307 0.583 -0.757 -0.049 -0.639 RESID 40 (Q): 0.649 0.102 1.022 0.278 -0.324 0.181 RESID 41 (L): 0.652 -0.138 -0.180 0.002 -0.979 0.281 RESID 42 (Q): 0.720 0.126 1.158 0.639 -0.324 -0.011 RESID 43 (E): -0.430 0.164 0.764 -0.143 -0.153 0.288 RESID 44 (Q): 0.561 -0.146 0.533 0.234 -0.054 0.256 RESID 45 (H): 0.850 0.000 -0.798 1.107 1.728 0.967 RESID 46 (Y): -1.200 -0.138 -1.341 0.207 -0.677 -0.336 RESID 47 (Q): -1.475 0.039 0.663 -0.302 -0.322 -0.679 RESID 48 (Q): 0.104 -0.098 -0.391 -0.151 -0.110 0.179 RESID 49 (Y): -0.551 -0.464 -1.527 0.523 0.693 0.449 RESID 50 (M): -2.999 0.376 1.657 -0.161 -1.420 -0.214 RESID 51 (Q): 0.391 0.189 0.234 -0.524 0.040 -0.052 RESID 52 (Q): -0.541 -0.045 0.243 0.660 -0.017 0.128 RESID 53 (L): -0.309 -0.002 1.219 -0.050 0.631 0.185 RESID 54 (Y): -0.778 0.413 0.094 -1.900 -0.591 -0.427 RESID 55 (Q): -0.346 -0.167 0.678 -0.223 -0.308 0.040 RESID 56 (V): 0.378 0.243 0.526 -0.584 0.191 0.390 RESID 57 (Q): 1.038 0.112 0.510 0.057 0.122 -0.084 RESID 58 (L): -0.069 0.096 0.916 0.142 0.526 0.380 RESID 59 (A): 0.448 0.252 0.611 -0.710 0.001 -0.120 RESID 60 (Q): 0.741 0.200 -0.578 -0.755 0.238 0.068 RESID 61 (Q): 0.493 0.187 -0.635 -1.085 0.001 0.167 RESID 62 (Q): 0.072 0.096 -0.743 -1.210 0.091 -0.407 RESID 63 (A): 0.724 0.082 0.124 -0.614 0.223 0.038 RESID 64 (A): -0.114 0.093 -0.367 -0.538 -0.546 0.221 RESID 65 (L): 0.621 0.042 0.292 -0.719 0.389 -0.289 RESID 66 (Q): 5.314 0.274 0.131 -0.938 2.779 0.019 RESID 67 (K): 2.892 -0.053 0.400 0.424 0.151 0.136 RESID 68 (Q): 3.897 0.460 0.544 -1.124 2.428 -0.049 DATA CS_STAT_INFO N RMS: 1.544 ppm Count: 65 Average Difference: 0.283 +/- 1.530 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 68 Average Difference: -0.046 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 67 Average Difference: -0.201 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 0.798 ppm Count: 67 Average Difference: 0.026 +/- 0.804 ppm DATA CS_STAT_INFO CB RMS: 0.823 ppm Count: 66 Average Difference: -0.075 +/- 0.826 ppm DATA CS_STAT_INFO HN RMS: 0.321 ppm Count: 65 Average Difference: -0.019 +/- 0.323 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.443 0.004 RESID 2 (Q): C 176.144 176.144 176.257 -0.113 RESID 2 (Q): CA 56.209 56.209 56.413 -0.204 RESID 2 (Q): CB 29.459 29.459 28.718 0.741 RESID 3 (Q): N 122.052 122.052 120.972 1.080 RESID 3 (Q): HA 4.323 4.323 4.030 0.293 RESID 3 (Q): C 176.988 176.988 177.980 -0.992 RESID 3 (Q): CA 57.403 57.403 58.873 -1.470 RESID 3 (Q): CB 29.239 29.239 28.208 1.031 RESID 3 (Q): H 8.780 8.780 8.565 0.215 RESID 4 (K): N 121.855 121.855 119.043 2.812 RESID 4 (K): HA 4.004 4.004 3.998 0.006 RESID 4 (K): C 177.638 177.638 178.448 -0.810 RESID 4 (K): CA 60.239 60.239 59.722 0.517 RESID 4 (K): CB 32.699 32.699 31.943 0.756 RESID 4 (K): H 8.528 8.528 8.400 0.128 RESID 5 (Q): N 116.397 116.397 118.051 -1.654 RESID 5 (Q): HA 3.941 3.941 3.947 -0.006 RESID 5 (Q): C 178.761 178.761 178.471 0.290 RESID 5 (Q): CA 59.349 59.349 58.971 0.378 RESID 5 (Q): CB 27.950 27.950 27.975 -0.025 RESID 5 (Q): H 8.223 8.223 7.679 0.544 RESID 6 (Q): N 119.262 119.262 118.855 0.407 RESID 6 (Q): HA 4.128 4.128 4.087 0.041 RESID 6 (Q): C 179.018 179.018 178.380 0.638 RESID 6 (Q): CA 59.089 59.089 58.754 0.335 RESID 6 (Q): CB 28.710 28.710 28.156 0.554 RESID 6 (Q): H 7.848 7.848 7.715 0.133 RESID 7 (I): N 121.296 121.296 121.716 -0.420 RESID 7 (I): HA 3.583 3.583 3.842 -0.259 RESID 7 (I): C 177.833 177.833 178.256 -0.423 RESID 7 (I): CA 65.129 65.129 63.380 1.749 RESID 7 (I): CB 38.206 38.206 37.071 1.135 RESID 7 (I): H 8.095 8.095 7.330 0.765 RESID 8 (M): N 117.603 117.603 119.201 -1.598 RESID 8 (M): HA 3.985 3.985 4.026 -0.041 RESID 8 (M): C 177.355 177.355 178.614 -1.259 RESID 8 (M): CA 59.932 59.932 59.534 0.398 RESID 8 (M): CB 32.721 32.721 31.962 0.759 RESID 8 (M): H 8.672 8.672 8.536 0.136 RESID 9 (A): N 118.774 118.774 121.465 -2.691 RESID 9 (A): HA 4.046 4.046 3.967 0.079 RESID 9 (A): C 180.546 180.546 179.244 1.302 RESID 9 (A): CA 55.385 55.385 55.319 0.066 RESID 9 (A): CB 17.898 17.898 17.903 -0.005 RESID 9 (A): H 7.795 7.795 8.628 -0.833 RESID 10 (A): N 120.854 120.854 121.477 -0.623 RESID 10 (A): HA 4.205 4.205 4.061 0.144 RESID 10 (A): C 181.200 181.200 179.481 1.719 RESID 10 (A): CA 55.012 55.012 54.694 0.318 RESID 10 (A): CB 19.261 19.261 18.510 0.751 RESID 10 (A): H 7.438 7.438 7.663 -0.225 RESID 11 (L): N 120.775 120.775 118.952 1.823 RESID 11 (L): HA 3.748 3.748 3.759 -0.011 RESID 11 (L): C 179.041 179.041 179.323 -0.282 RESID 11 (L): CA 58.346 58.346 57.833 0.513 RESID 11 (L): CB 39.977 39.977 41.311 -1.334 RESID 11 (L): H 8.757 8.757 8.630 0.127 RESID 12 (N): N 116.313 116.313 116.777 -0.464 RESID 12 (N): HA 4.564 4.564 4.601 -0.037 RESID 12 (N): C 178.900 178.900 176.758 2.142 RESID 12 (N): CA 54.065 54.065 55.526 -1.461 RESID 12 (N): CB 36.993 36.993 38.069 -1.076 RESID 12 (N): H 8.850 8.850 8.521 0.329 RESID 13 (S): N 114.747 114.747 114.949 -0.202 RESID 13 (S): HA 4.370 4.370 4.275 0.095 RESID 13 (S): C 176.515 176.515 176.781 -0.266 RESID 13 (S): CA 61.141 61.141 61.650 -0.509 RESID 13 (S): CB 63.044 63.044 63.378 -0.334 RESID 13 (S): H 7.672 7.672 7.812 -0.140 RESID 14 (Q): N 119.954 119.954 119.176 0.778 RESID 14 (Q): HA 4.218 4.218 4.144 0.074 RESID 14 (Q): C 178.208 178.208 177.146 1.062 RESID 14 (Q): CA 57.749 57.749 58.172 -0.423 RESID 14 (Q): CB 28.700 28.700 28.632 0.068 RESID 14 (Q): H 7.573 7.573 7.937 -0.364 RESID 15 (T): N 107.493 107.493 106.597 0.896 RESID 15 (T): HA 3.899 3.899 4.491 -0.592 RESID 15 (T): C 174.683 174.683 174.672 0.011 RESID 15 (T): CA 61.551 61.551 59.724 1.827 RESID 15 (T): CB 69.226 69.226 69.661 -0.435 RESID 15 (T): H 7.741 7.741 7.367 0.374 RESID 16 (A): N 124.034 124.034 126.155 -2.121 RESID 16 (A): HA 4.135 4.135 4.039 0.096 RESID 16 (A): C 179.899 179.899 178.591 1.308 RESID 16 (A): CA 56.207 56.207 55.725 0.482 RESID 16 (A): CB 18.724 18.724 18.187 0.537 RESID 16 (A): H 6.873 6.873 7.329 -0.456 RESID 17 (V): N 117.150 117.150 117.894 -0.744 RESID 17 (V): HA 3.714 3.714 3.771 -0.057 RESID 17 (V): C 178.537 178.537 177.386 1.151 RESID 17 (V): CA 66.508 66.508 65.177 1.331 RESID 17 (V): CB 31.693 31.693 31.279 0.414 RESID 17 (V): H 8.162 8.162 8.472 -0.310 RESID 18 (Q): N 119.489 119.489 119.687 -0.198 RESID 18 (Q): HA 4.057 4.057 4.028 0.029 RESID 18 (Q): C 180.429 180.429 178.873 1.556 RESID 18 (Q): CA 59.699 59.699 59.355 0.345 RESID 18 (Q): CB 29.186 29.186 28.438 0.748 RESID 18 (Q): H 8.451 8.451 7.945 0.506 RESID 19 (F): N 117.940 117.940 118.713 -0.773 RESID 19 (F): HA 4.830 4.830 4.467 0.363 RESID 19 (F): C 177.858 177.858 178.279 -0.421 RESID 19 (F): CA 57.029 57.029 58.503 -1.474 RESID 19 (F): CB 35.905 35.905 38.185 -2.280 RESID 19 (F): H 8.924 8.924 8.627 0.297 RESID 20 (Q): N 120.297 120.297 119.628 0.669 RESID 20 (Q): HA 4.106 4.106 3.981 0.125 RESID 20 (Q): C 178.986 178.986 178.684 0.302 RESID 20 (Q): CA 59.563 59.563 59.646 -0.083 RESID 20 (Q): CB 27.895 27.895 28.583 -0.688 RESID 20 (Q): H 8.264 8.264 8.096 0.168 RESID 21 (Q): N 118.595 118.595 118.995 -0.400 RESID 21 (Q): HA 4.082 4.082 4.093 -0.011 RESID 21 (Q): C 178.806 178.806 178.513 0.293 RESID 21 (Q): CA 59.170 59.170 58.725 0.445 RESID 21 (Q): CB 28.196 28.196 28.544 -0.348 RESID 21 (Q): H 8.527 8.527 8.509 0.018 RESID 22 (Y): N 119.594 119.594 121.711 -2.117 RESID 22 (Y): HA 4.247 4.247 4.300 -0.053 RESID 22 (Y): C 177.789 177.789 177.431 0.358 RESID 22 (Y): CA 61.712 61.712 60.481 1.231 RESID 22 (Y): CB 38.724 38.724 38.422 0.302 RESID 22 (Y): H 7.843 7.843 8.091 -0.248 RESID 23 (A): N 120.663 120.663 121.282 -0.619 RESID 23 (A): HA 3.857 3.857 3.782 0.075 RESID 23 (A): C 179.319 179.319 178.724 0.595 RESID 23 (A): CA 55.589 55.589 54.897 0.692 RESID 23 (A): CB 18.482 18.482 18.178 0.304 RESID 23 (A): H 8.612 8.612 8.601 0.011 RESID 24 (A): N 119.002 119.002 120.742 -1.740 RESID 24 (A): HA 3.938 3.938 4.110 -0.172 RESID 24 (A): C 178.987 178.987 179.059 -0.072 RESID 24 (A): CA 54.317 54.317 54.073 0.244 RESID 24 (A): CB 17.891 17.891 18.527 -0.636 RESID 24 (A): H 8.168 8.168 7.957 0.211 RESID 25 (Q): N 115.599 115.599 116.914 -1.315 RESID 25 (Q): HA 4.004 4.004 4.004 0.000 RESID 25 (Q): C 177.818 177.818 178.411 -0.593 RESID 25 (Q): CA 57.454 57.454 58.047 -0.593 RESID 25 (Q): CB 28.455 28.455 28.885 -0.430 RESID 25 (Q): H 7.300 7.300 7.716 -0.416 RESID 26 (Q): N 116.989 116.989 116.427 0.562 RESID 26 (Q): HA 3.704 3.704 3.836 -0.132 RESID 26 (Q): C 175.979 175.979 175.991 -0.012 RESID 26 (Q): CA 56.788 56.788 56.994 -0.206 RESID 26 (Q): CB 29.080 29.080 29.386 -0.306 RESID 26 (Q): H 7.401 7.401 7.417 -0.016 RESID 27 (Y): N 114.712 114.712 117.635 -2.923 RESID 27 (Y): HA 5.078 5.078 4.884 0.194 RESID 27 (Y): C 172.931 172.931 173.671 -0.740 RESID 27 (Y): CA 55.167 55.167 54.509 0.658 RESID 27 (Y): CB 39.660 39.660 38.336 1.324 RESID 27 (Y): H 7.675 7.675 7.996 -0.321 RESID 28 (P): HA 4.362 4.362 4.343 0.019 RESID 28 (P): C 179.333 179.333 177.973 1.360 RESID 28 (P): CA 64.394 64.394 64.041 0.353 RESID 28 (P): CB 31.254 31.254 32.370 -1.116 RESID 29 (G): N 110.091 110.091 112.058 -1.967 RESID 29 (G): C 173.218 173.218 174.699 -1.481 RESID 29 (G): CA 45.912 45.912 45.302 0.610 RESID 29 (G): H 8.826 8.826 8.721 0.105 RESID 30 (N): N 118.603 118.603 121.485 -2.882 RESID 30 (N): HA 4.999 4.999 4.922 0.077 RESID 30 (N): C 173.977 173.977 175.296 -1.319 RESID 30 (N): CA 51.185 51.185 51.010 0.175 RESID 30 (N): CB 38.426 38.426 38.018 0.408 RESID 30 (N): H 7.293 7.293 7.649 -0.356 RESID 31 (Y): N 125.240 125.240 128.081 -2.841 RESID 31 (Y): HA 3.898 3.898 4.111 -0.213 RESID 31 (Y): C 177.343 177.343 176.911 0.432 RESID 31 (Y): CA 61.811 61.811 61.911 -0.100 RESID 31 (Y): CB 38.357 38.357 38.586 -0.229 RESID 31 (Y): H 8.509 8.509 8.217 0.292 RESID 32 (E): N 118.993 118.993 118.523 0.470 RESID 32 (E): HA 3.900 3.900 3.760 0.140 RESID 32 (E): C 179.549 179.549 178.903 0.646 RESID 32 (E): CA 60.112 60.112 59.594 0.517 RESID 32 (E): CB 29.168 29.168 29.230 -0.062 RESID 32 (E): H 8.714 8.714 8.339 0.375 RESID 33 (Q): N 117.037 117.037 118.385 -1.348 RESID 33 (Q): HA 3.733 3.733 3.816 -0.083 RESID 33 (Q): C 179.119 179.119 178.613 0.506 RESID 33 (Q): CA 57.702 57.702 58.132 -0.430 RESID 33 (Q): CB 27.626 27.626 28.069 -0.443 RESID 33 (Q): H 7.536 7.536 8.285 -0.749 RESID 34 (Q): N 117.723 117.723 119.639 -1.916 RESID 34 (Q): HA 3.811 3.811 4.012 -0.201 RESID 34 (Q): C 177.634 177.634 178.516 -0.882 RESID 34 (Q): CA 60.165 60.165 59.387 0.778 RESID 34 (Q): CB 27.501 27.501 28.532 -1.032 RESID 34 (Q): H 7.968 7.968 8.330 -0.362 RESID 35 (Q): N 115.293 115.293 118.908 -3.615 RESID 35 (Q): HA 3.791 3.791 3.939 -0.148 RESID 35 (Q): C 178.757 178.757 178.600 0.157 RESID 35 (Q): CA 58.610 58.610 58.456 0.154 RESID 35 (Q): CB 28.205 28.205 28.146 0.059 RESID 35 (Q): H 7.870 7.870 7.948 -0.078 RESID 36 (I): N 120.769 120.769 120.479 0.290 RESID 36 (I): HA 3.564 3.564 3.621 -0.057 RESID 36 (I): C 178.273 178.273 178.154 0.119 RESID 36 (I): CA 65.236 65.236 65.178 0.058 RESID 36 (I): CB 38.373 38.373 37.646 0.727 RESID 36 (I): H 7.503 7.503 7.976 -0.473 RESID 37 (L): N 121.056 121.056 121.312 -0.256 RESID 37 (L): HA 4.309 4.309 4.042 0.267 RESID 37 (L): C 178.348 178.348 178.212 0.136 RESID 37 (L): CA 57.734 57.734 57.783 -0.049 RESID 37 (L): CB 41.516 41.516 41.746 -0.230 RESID 37 (L): H 7.678 7.678 7.808 -0.130 RESID 38 (I): N 119.334 119.334 119.683 -0.349 RESID 38 (I): HA 3.341 3.341 3.420 -0.079 RESID 38 (I): C 177.371 177.371 177.899 -0.528 RESID 38 (I): CA 67.085 67.085 65.657 1.428 RESID 38 (I): CB 38.349 38.349 37.500 0.849 RESID 38 (I): H 8.702 8.702 8.508 0.194 RESID 39 (R): N 117.798 117.798 119.821 -2.023 RESID 39 (R): HA 4.215 4.215 3.962 0.253 RESID 39 (R): C 179.555 179.555 179.097 0.458 RESID 39 (R): CA 59.459 59.459 60.156 -0.696 RESID 39 (R): CB 29.752 29.752 29.934 -0.182 RESID 39 (R): H 7.739 7.739 8.314 -0.575 RESID 40 (Q): N 119.432 119.432 118.832 0.600 RESID 40 (Q): HA 4.137 4.137 4.042 0.095 RESID 40 (Q): C 179.522 179.522 178.628 0.894 RESID 40 (Q): CA 59.260 59.260 58.953 0.307 RESID 40 (Q): CB 28.358 28.358 28.709 -0.351 RESID 40 (Q): H 7.811 7.811 7.579 0.232 RESID 41 (L): N 121.592 121.592 120.254 1.338 RESID 41 (L): HA 3.687 3.687 3.682 0.005 RESID 41 (L): C 178.974 178.974 179.040 -0.066 RESID 41 (L): CA 57.963 57.963 57.632 0.332 RESID 41 (L): CB 39.852 39.852 40.866 -1.014 RESID 41 (L): H 8.648 8.648 8.200 0.448 RESID 42 (Q): N 119.054 119.054 118.456 0.598 RESID 42 (Q): HA 4.544 4.544 4.362 0.182 RESID 42 (Q): C 180.176 180.176 178.766 1.410 RESID 42 (Q): CA 59.234 59.234 59.292 -0.058 RESID 42 (Q): CB 27.920 27.920 28.932 -1.012 RESID 42 (Q): H 8.641 8.641 8.526 0.115 RESID 43 (E): N 121.517 121.517 121.507 0.010 RESID 43 (E): HA 4.236 4.236 4.037 0.199 RESID 43 (E): C 179.721 179.721 179.029 0.692 RESID 43 (E): CA 59.667 59.667 59.790 -0.123 RESID 43 (E): CB 29.258 29.258 29.534 -0.276 RESID 43 (E): H 8.111 8.111 8.245 -0.134 RESID 44 (Q): N 119.240 119.240 117.886 1.354 RESID 44 (Q): HA 4.116 4.116 4.054 0.062 RESID 44 (Q): C 179.012 179.012 178.347 0.665 RESID 44 (Q): CA 59.149 59.149 58.991 0.158 RESID 44 (Q): CB 28.854 28.854 28.771 0.083 RESID 44 (Q): H 8.372 8.372 8.213 0.159 RESID 45 (H): N 121.705 121.705 121.093 0.612 RESID 45 (H): HA 4.280 4.280 4.289 -0.009 RESID 45 (H): C 176.395 176.395 177.336 -0.941 RESID 45 (H): CA 60.359 60.359 59.153 1.206 RESID 45 (H): CB 32.325 32.325 30.524 1.801 RESID 45 (H): H 9.472 9.472 8.187 1.285 RESID 46 (Y): N 119.039 119.039 120.585 -1.546 RESID 46 (Y): HA 3.849 3.849 4.100 -0.251 RESID 46 (Y): C 176.664 176.664 178.040 -1.376 RESID 46 (Y): CA 62.251 62.251 61.768 0.483 RESID 46 (Y): CB 37.672 37.672 38.412 -0.740 RESID 46 (Y): H 8.253 8.253 8.561 -0.308 RESID 47 (Q): N 116.407 116.407 117.528 -1.121 RESID 47 (Q): HA 3.784 3.784 3.756 0.028 RESID 47 (Q): C 179.048 179.048 178.571 0.477 RESID 47 (Q): CA 58.949 58.949 59.292 -0.343 RESID 47 (Q): CB 28.181 28.181 28.149 0.032 RESID 47 (Q): H 7.814 7.814 8.354 -0.540 RESID 48 (Q): N 119.803 119.803 119.601 0.202 RESID 48 (Q): HA 3.977 3.977 4.093 -0.116 RESID 48 (Q): C 177.741 177.741 178.310 -0.569 RESID 48 (Q): CA 58.314 58.314 58.316 -0.002 RESID 48 (Q): CB 28.328 28.328 28.415 -0.087 RESID 48 (Q): H 8.645 8.645 8.535 0.110 RESID 49 (Y): N 121.342 121.342 121.449 -0.107 RESID 49 (Y): HA 3.640 3.640 4.185 -0.545 RESID 49 (Y): C 176.021 176.021 177.555 -1.534 RESID 49 (Y): CA 62.109 62.109 60.983 1.126 RESID 49 (Y): CB 38.907 38.907 38.247 0.660 RESID 49 (Y): H 9.105 9.105 8.499 0.606 RESID 50 (M): N 115.522 115.522 118.399 -2.877 RESID 50 (M): HA 4.040 4.040 3.491 0.549 RESID 50 (M): C 179.841 179.841 178.282 1.559 RESID 50 (M): CA 56.623 56.623 58.574 -1.951 RESID 50 (M): CB 30.099 30.099 32.126 -2.027 RESID 50 (M): H 8.060 8.060 8.329 -0.269 RESID 51 (Q): N 118.942 118.942 117.671 1.271 RESID 51 (Q): HA 4.065 4.065 3.953 0.112 RESID 51 (Q): C 178.707 178.707 178.803 -0.096 RESID 51 (Q): CA 58.941 58.941 58.744 0.197 RESID 51 (Q): CB 28.489 28.489 28.005 0.484 RESID 51 (Q): H 7.830 7.830 7.920 -0.090 RESID 52 (Q): N 119.210 119.210 119.844 -0.634 RESID 52 (Q): HA 4.057 4.057 4.143 -0.086 RESID 52 (Q): C 178.738 178.738 178.589 0.149 RESID 52 (Q): CA 58.749 58.749 58.057 0.692 RESID 52 (Q): CB 28.403 28.403 28.652 -0.249 RESID 52 (Q): H 8.187 8.187 7.798 0.389 RESID 53 (L): N 121.233 121.233 121.669 -0.436 RESID 53 (L): HA 3.841 3.841 3.898 -0.057 RESID 53 (L): C 179.191 179.191 178.191 1.000 RESID 53 (L): CA 57.745 57.745 57.765 -0.020 RESID 53 (L): CB 41.866 41.866 41.206 0.659 RESID 53 (L): H 8.441 8.441 8.177 0.264 RESID 54 (Y): N 118.505 118.505 118.836 -0.331 RESID 54 (Y): HA 4.318 4.318 3.903 0.415 RESID 54 (Y): C 177.535 177.535 177.584 -0.049 RESID 54 (Y): CA 60.477 60.477 62.358 -1.881 RESID 54 (Y): CB 37.786 37.786 38.203 -0.417 RESID 54 (Y): H 7.819 7.819 8.314 -0.495 RESID 55 (Q): N 117.299 117.299 117.959 -0.660 RESID 55 (Q): HA 3.899 3.899 4.074 -0.175 RESID 55 (Q): C 179.041 179.041 178.392 0.649 RESID 55 (Q): CA 58.709 58.709 58.925 -0.216 RESID 55 (Q): CB 28.215 28.215 28.582 -0.367 RESID 55 (Q): H 7.735 7.735 7.710 0.025 RESID 56 (V): N 120.879 120.879 120.291 0.588 RESID 56 (V): HA 3.792 3.792 3.575 0.217 RESID 56 (V): C 178.262 178.262 177.820 0.442 RESID 56 (V): CA 65.942 65.942 66.438 -0.496 RESID 56 (V): CB 31.879 31.879 31.762 0.117 RESID 56 (V): H 8.014 8.014 7.807 0.207 RESID 57 (Q): N 120.513 120.513 119.557 0.956 RESID 57 (Q): HA 4.060 4.060 4.014 0.046 RESID 57 (Q): C 178.772 178.772 178.195 0.577 RESID 57 (Q): CA 58.616 58.616 58.359 0.257 RESID 57 (Q): CB 27.985 27.985 27.874 0.111 RESID 57 (Q): H 8.103 8.103 8.253 -0.150 RESID 58 (L): N 121.244 121.244 122.505 -1.261 RESID 58 (L): HA 4.005 4.005 4.150 -0.145 RESID 58 (L): C 179.134 179.134 178.377 0.757 RESID 58 (L): CA 57.506 57.506 57.066 0.440 RESID 58 (L): CB 41.803 41.803 41.463 0.340 RESID 58 (L): H 8.176 8.176 7.926 0.250 RESID 59 (A): N 121.608 121.608 121.265 0.343 RESID 59 (A): HA 4.165 4.165 3.902 0.263 RESID 59 (A): C 180.497 180.497 179.863 0.634 RESID 59 (A): CA 54.582 54.582 55.239 -0.657 RESID 59 (A): CB 18.053 18.053 18.099 -0.045 RESID 59 (A): H 7.833 7.833 8.052 -0.219 RESID 60 (Q): N 118.335 118.335 117.802 0.533 RESID 60 (Q): HA 4.148 4.148 3.893 0.255 RESID 60 (Q): C 178.334 178.334 178.486 -0.152 RESID 60 (Q): CA 57.977 57.977 58.814 -0.837 RESID 60 (Q): CB 28.435 28.435 28.606 -0.171 RESID 60 (Q): H 8.081 8.081 7.824 0.257 RESID 61 (Q): N 120.206 120.206 119.479 0.727 RESID 61 (Q): HA 4.162 4.162 3.974 0.188 RESID 61 (Q): C 178.002 178.002 178.609 -0.607 RESID 61 (Q): CA 57.905 57.905 58.768 -0.863 RESID 61 (Q): CB 28.579 28.579 28.546 0.033 RESID 61 (Q): H 8.111 8.111 7.976 0.135 RESID 62 (Q): N 118.980 118.980 118.828 0.152 RESID 62 (Q): HA 4.129 4.129 4.001 0.128 RESID 62 (Q): C 177.624 177.624 178.277 -0.653 RESID 62 (Q): CA 57.636 57.636 58.936 -1.300 RESID 62 (Q): CB 28.636 28.636 28.518 0.117 RESID 62 (Q): H 8.203 8.203 8.433 -0.230 RESID 63 (A): N 122.712 122.712 121.433 1.279 RESID 63 (A): HA 4.206 4.206 4.183 0.023 RESID 63 (A): C 178.922 178.922 178.740 0.182 RESID 63 (A): CA 53.896 53.896 54.246 -0.350 RESID 63 (A): CB 18.459 18.459 18.128 0.331 RESID 63 (A): H 8.004 8.004 7.951 0.053 RESID 64 (A): N 120.813 120.813 120.640 0.173 RESID 64 (A): HA 4.232 4.232 4.181 0.051 RESID 64 (A): C 178.732 178.732 178.384 0.348 RESID 64 (A): CA 53.516 53.516 54.103 -0.587 RESID 64 (A): CB 18.630 18.630 19.166 -0.536 RESID 64 (A): H 7.837 7.837 7.721 0.116 RESID 65 (L): N 119.196 119.196 118.927 0.269 RESID 65 (L): HA 4.257 4.257 4.298 -0.041 RESID 65 (L): C 178.038 178.038 177.589 0.449 RESID 65 (L): CA 55.822 55.822 55.740 0.082 RESID 65 (L): CB 42.264 42.264 42.197 0.067 RESID 65 (L): H 7.765 7.765 7.316 0.449 RESID 66 (Q): N 119.365 119.365 115.839 3.526 RESID 66 (Q): HA 4.275 4.275 3.874 0.401 RESID 66 (Q): C 176.120 176.120 175.600 0.520 RESID 66 (Q): CA 56.067 56.067 57.039 -0.972 RESID 66 (Q): CB 29.132 29.132 26.705 2.427 RESID 66 (Q): H 7.967 7.967 8.490 -0.523 RESID 67 (K): N 121.521 121.521 117.556 3.965 RESID 67 (K): HA 4.309 4.309 4.383 -0.074 RESID 67 (K): C 176.437 176.437 174.938 1.499 RESID 67 (K): CA 56.389 56.389 56.098 0.291 RESID 67 (K): CB 33.041 33.041 33.373 -0.332 RESID 67 (K): H 8.053 8.053 8.192 -0.139 RESID 68 (Q): N 121.970 121.970 118.899 3.071 RESID 68 (Q): HA 4.339 4.339 4.495 -0.156 RESID 68 (Q): C 175.120 175.120 175.356 -0.236 RESID 68 (Q): CA 56.000 56.000 55.682 0.318 RESID 68 (Q): CB 29.498 29.498 29.765 -0.267 RESID 68 (Q): H 8.314 8.314 8.063 0.251 N HA C CA CB H RESID 3 (Q): 1.080 0.293 -0.992 -1.470 1.031 0.215 RESID 4 (K): 2.812 0.006 -0.810 0.517 0.756 0.128 RESID 5 (Q): -1.654 -0.006 0.290 0.378 -0.025 0.544 RESID 6 (Q): 0.407 0.041 0.638 0.335 0.554 0.133 RESID 7 (I): -0.420 -0.259 -0.423 1.749 1.135 0.765 RESID 8 (M): -1.598 -0.041 -1.259 0.398 0.759 0.136 RESID 9 (A): -2.691 0.079 1.302 0.066 -0.005 -0.833 RESID 10 (A): -0.623 0.144 1.719 0.318 0.751 -0.225 RESID 11 (L): 1.823 -0.011 -0.282 0.513 -1.334 0.127 RESID 12 (N): -0.464 -0.037 2.142 -1.461 -1.076 0.329 RESID 13 (S): -0.202 0.095 -0.266 -0.509 -0.334 -0.140 RESID 14 (Q): 0.778 0.074 1.062 -0.423 0.068 -0.364 RESID 15 (T): 0.896 -0.592 0.011 1.827 -0.435 0.374 RESID 16 (A): -2.121 0.096 1.308 0.482 0.537 -0.456 RESID 17 (V): -0.744 -0.057 1.151 1.331 0.414 -0.310 RESID 18 (Q): -0.198 0.029 1.556 0.345 0.748 0.506 RESID 19 (F): -0.773 0.363 -0.421 -1.474 -2.280 0.297 RESID 20 (Q): 0.669 0.125 0.302 -0.083 -0.688 0.168 RESID 21 (Q): -0.400 -0.011 0.293 0.445 -0.348 0.018 RESID 22 (Y): -2.117 -0.053 0.358 1.231 0.302 -0.248 RESID 23 (A): -0.619 0.075 0.595 0.692 0.304 0.011 RESID 24 (A): -1.740 -0.172 -0.072 0.244 -0.636 0.211 RESID 25 (Q): -1.315 0.000 -0.593 -0.593 -0.430 -0.416 RESID 26 (Q): 0.562 -0.132 -0.012 -0.206 -0.306 -0.016 RESID 27 (Y): -2.923 0.194 -0.740 0.658 1.324 -0.321 RESID 28 (P): ----- 0.019 1.360 0.353 -1.116 ----- RESID 29 (G): -1.967 ----- -1.481 0.610 ----- 0.105 RESID 30 (N): -2.882 0.077 -1.319 0.175 0.408 -0.356 RESID 31 (Y): -2.841 -0.213 0.432 -0.100 -0.229 0.292 RESID 32 (E): 0.470 0.140 0.646 0.517 -0.062 0.375 RESID 33 (Q): -1.348 -0.083 0.506 -0.430 -0.443 -0.749 RESID 34 (Q): -1.916 -0.201 -0.882 0.778 -1.032 -0.362 RESID 35 (Q): -3.615 -0.148 0.157 0.154 0.059 -0.078 RESID 36 (I): 0.290 -0.057 0.119 0.058 0.727 -0.473 RESID 37 (L): -0.256 0.267 0.136 -0.049 -0.230 -0.130 RESID 38 (I): -0.349 -0.079 -0.528 1.428 0.849 0.194 RESID 39 (R): -2.023 0.253 0.458 -0.696 -0.182 -0.575 RESID 40 (Q): 0.600 0.095 0.894 0.307 -0.351 0.232 RESID 41 (L): 1.338 0.005 -0.066 0.332 -1.014 0.448 RESID 42 (Q): 0.598 0.182 1.410 -0.058 -1.012 0.115 RESID 43 (E): 0.010 0.199 0.692 -0.123 -0.276 -0.134 RESID 44 (Q): 1.354 0.062 0.665 0.158 0.083 0.159 RESID 45 (H): 0.612 -0.009 -0.941 1.206 1.801 1.285 RESID 46 (Y): -1.546 -0.251 -1.376 0.483 -0.740 -0.308 RESID 47 (Q): -1.121 0.028 0.477 -0.343 0.032 -0.540 RESID 48 (Q): 0.202 -0.116 -0.569 -0.002 -0.087 0.110 RESID 49 (Y): -0.107 -0.545 -1.534 1.126 0.660 0.606 RESID 50 (M): -2.877 0.549 1.559 -1.951 -2.027 -0.269 RESID 51 (Q): 1.271 0.112 -0.096 0.197 0.484 -0.090 RESID 52 (Q): -0.634 -0.086 0.149 0.692 -0.249 0.389 RESID 53 (L): -0.436 -0.057 1.000 -0.020 0.659 0.264 RESID 54 (Y): -0.331 0.415 -0.049 -1.881 -0.417 -0.495 RESID 55 (Q): -0.660 -0.175 0.649 -0.216 -0.367 0.025 RESID 56 (V): 0.588 0.217 0.442 -0.496 0.117 0.207 RESID 57 (Q): 0.956 0.046 0.577 0.257 0.111 -0.150 RESID 58 (L): -1.261 -0.145 0.757 0.440 0.340 0.250 RESID 59 (A): 0.343 0.263 0.634 -0.657 -0.045 -0.219 RESID 60 (Q): 0.533 0.255 -0.152 -0.837 -0.171 0.257 RESID 61 (Q): 0.727 0.188 -0.607 -0.863 0.033 0.135 RESID 62 (Q): 0.152 0.128 -0.653 -1.300 0.117 -0.230 RESID 63 (A): 1.279 0.023 0.182 -0.350 0.331 0.053 RESID 64 (A): 0.173 0.051 0.348 -0.587 -0.536 0.116 RESID 65 (L): 0.269 -0.041 0.449 0.082 0.067 0.449 RESID 66 (Q): 3.526 0.401 0.520 -0.972 2.427 -0.523 RESID 67 (K): 3.965 -0.074 1.499 0.291 -0.332 -0.139 RESID 68 (Q): 3.071 -0.156 -0.236 0.318 -0.267 0.251 DATA CS_STAT_INFO N RMS: 1.559 ppm Count: 65 Average Difference: 0.237 +/- 1.553 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 68 Average Difference: -0.036 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 67 Average Difference: -0.194 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 0.779 ppm Count: 67 Average Difference: -0.047 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 0.778 ppm Count: 66 Average Difference: 0.005 +/- 0.784 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 65 Average Difference: -0.017 +/- 0.375 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.334 0.113 RESID 2 (Q): C 176.144 176.144 176.955 -0.811 RESID 2 (Q): CA 56.209 56.209 55.907 0.302 RESID 2 (Q): CB 29.459 29.459 28.570 0.889 RESID 3 (Q): N 122.052 122.052 118.711 3.341 RESID 3 (Q): HA 4.323 4.323 4.017 0.306 RESID 3 (Q): C 176.988 176.988 177.230 -0.242 RESID 3 (Q): CA 57.403 57.403 58.235 -0.832 RESID 3 (Q): CB 29.239 29.239 27.992 1.247 RESID 3 (Q): H 8.780 8.780 8.516 0.264 RESID 4 (K): N 121.855 121.855 120.943 0.912 RESID 4 (K): HA 4.004 4.004 4.030 -0.026 RESID 4 (K): C 177.638 177.638 178.526 -0.888 RESID 4 (K): CA 60.239 60.239 58.965 1.274 RESID 4 (K): CB 32.699 32.699 31.980 0.720 RESID 4 (K): H 8.528 8.528 8.053 0.475 RESID 5 (Q): N 116.397 116.397 117.771 -1.374 RESID 5 (Q): HA 3.941 3.941 3.892 0.049 RESID 5 (Q): C 178.761 178.761 178.282 0.479 RESID 5 (Q): CA 59.349 59.349 59.233 0.115 RESID 5 (Q): CB 27.950 27.950 28.465 -0.515 RESID 5 (Q): H 8.223 8.223 8.104 0.119 RESID 6 (Q): N 119.262 119.262 118.765 0.497 RESID 6 (Q): HA 4.128 4.128 4.125 0.003 RESID 6 (Q): C 179.018 179.018 178.300 0.718 RESID 6 (Q): CA 59.089 59.089 58.428 0.660 RESID 6 (Q): CB 28.710 28.710 27.951 0.759 RESID 6 (Q): H 7.848 7.848 7.942 -0.094 RESID 7 (I): N 121.296 121.296 121.840 -0.544 RESID 7 (I): HA 3.583 3.583 3.818 -0.235 RESID 7 (I): C 177.833 177.833 178.133 -0.300 RESID 7 (I): CA 65.129 65.129 63.174 1.955 RESID 7 (I): CB 38.206 38.206 37.082 1.124 RESID 7 (I): H 8.095 8.095 7.318 0.777 RESID 8 (M): N 117.603 117.603 119.293 -1.690 RESID 8 (M): HA 3.985 3.985 4.000 -0.015 RESID 8 (M): C 177.355 177.355 178.843 -1.488 RESID 8 (M): CA 59.932 59.932 59.805 0.127 RESID 8 (M): CB 32.721 32.721 32.073 0.648 RESID 8 (M): H 8.672 8.672 8.409 0.263 RESID 9 (A): N 118.774 118.774 121.239 -2.465 RESID 9 (A): HA 4.046 4.046 4.023 0.023 RESID 9 (A): C 180.546 180.546 179.249 1.297 RESID 9 (A): CA 55.385 55.385 55.011 0.374 RESID 9 (A): CB 17.898 17.898 18.116 -0.218 RESID 9 (A): H 7.795 7.795 8.284 -0.489 RESID 10 (A): N 120.854 120.854 121.534 -0.680 RESID 10 (A): HA 4.205 4.205 4.105 0.100 RESID 10 (A): C 181.200 181.200 179.580 1.620 RESID 10 (A): CA 55.012 55.012 54.741 0.271 RESID 10 (A): CB 19.261 19.261 18.305 0.956 RESID 10 (A): H 7.438 7.438 7.515 -0.077 RESID 11 (L): N 120.775 120.775 118.746 2.029 RESID 11 (L): HA 3.748 3.748 3.784 -0.036 RESID 11 (L): C 179.041 179.041 179.273 -0.232 RESID 11 (L): CA 58.346 58.346 58.019 0.327 RESID 11 (L): CB 39.977 39.977 41.329 -1.352 RESID 11 (L): H 8.757 8.757 8.505 0.252 RESID 12 (N): N 116.313 116.313 117.631 -1.318 RESID 12 (N): HA 4.564 4.564 4.544 0.020 RESID 12 (N): C 178.900 178.900 177.425 1.475 RESID 12 (N): CA 54.065 54.065 55.923 -1.858 RESID 12 (N): CB 36.993 36.993 38.542 -1.549 RESID 12 (N): H 8.850 8.850 8.630 0.220 RESID 13 (S): N 114.747 114.747 116.073 -1.326 RESID 13 (S): HA 4.370 4.370 4.121 0.249 RESID 13 (S): C 176.515 176.515 177.042 -0.527 RESID 13 (S): CA 61.141 61.141 61.278 -0.137 RESID 13 (S): CB 63.044 63.044 63.095 -0.051 RESID 13 (S): H 7.672 7.672 7.747 -0.075 RESID 14 (Q): N 119.954 119.954 117.375 2.579 RESID 14 (Q): HA 4.218 4.218 4.225 -0.007 RESID 14 (Q): C 178.208 178.208 176.395 1.813 RESID 14 (Q): CA 57.749 57.749 57.866 -0.117 RESID 14 (Q): CB 28.700 28.700 28.928 -0.228 RESID 14 (Q): H 7.573 7.573 7.831 -0.258 RESID 15 (T): N 107.493 107.493 107.182 0.311 RESID 15 (T): HA 3.899 3.899 4.296 -0.397 RESID 15 (T): C 174.683 174.683 174.757 -0.074 RESID 15 (T): CA 61.551 61.551 60.920 0.631 RESID 15 (T): CB 69.226 69.226 69.308 -0.082 RESID 15 (T): H 7.741 7.741 7.136 0.605 RESID 16 (A): N 124.034 124.034 126.202 -2.168 RESID 16 (A): HA 4.135 4.135 4.072 0.063 RESID 16 (A): C 179.899 179.899 178.596 1.303 RESID 16 (A): CA 56.207 56.207 55.620 0.587 RESID 16 (A): CB 18.724 18.724 17.793 0.931 RESID 16 (A): H 6.873 6.873 7.846 -0.973 RESID 17 (V): N 117.150 117.150 117.532 -0.382 RESID 17 (V): HA 3.714 3.714 3.780 -0.066 RESID 17 (V): C 178.537 178.537 177.503 1.034 RESID 17 (V): CA 66.508 66.508 65.059 1.449 RESID 17 (V): CB 31.693 31.693 31.334 0.359 RESID 17 (V): H 8.162 8.162 8.468 -0.306 RESID 18 (Q): N 119.489 119.489 119.646 -0.157 RESID 18 (Q): HA 4.057 4.057 4.041 0.016 RESID 18 (Q): C 180.429 180.429 178.849 1.580 RESID 18 (Q): CA 59.699 59.699 59.300 0.399 RESID 18 (Q): CB 29.186 29.186 28.469 0.717 RESID 18 (Q): H 8.451 8.451 7.856 0.595 RESID 19 (F): N 117.940 117.940 119.180 -1.240 RESID 19 (F): HA 4.830 4.830 4.431 0.399 RESID 19 (F): C 177.858 177.858 178.269 -0.411 RESID 19 (F): CA 57.029 57.029 58.892 -1.863 RESID 19 (F): CB 35.905 35.905 38.169 -2.264 RESID 19 (F): H 8.924 8.924 8.561 0.363 RESID 20 (Q): N 120.297 120.297 119.196 1.101 RESID 20 (Q): HA 4.106 4.106 3.974 0.132 RESID 20 (Q): C 178.986 178.986 178.712 0.274 RESID 20 (Q): CA 59.563 59.563 59.706 -0.143 RESID 20 (Q): CB 27.895 27.895 28.512 -0.617 RESID 20 (Q): H 8.264 8.264 8.603 -0.339 RESID 21 (Q): N 118.595 118.595 119.222 -0.627 RESID 21 (Q): HA 4.082 4.082 4.075 0.007 RESID 21 (Q): C 178.806 178.806 178.684 0.122 RESID 21 (Q): CA 59.170 59.170 58.944 0.226 RESID 21 (Q): CB 28.196 28.196 28.852 -0.656 RESID 21 (Q): H 8.527 8.527 8.100 0.427 RESID 22 (Y): N 119.594 119.594 121.033 -1.439 RESID 22 (Y): HA 4.247 4.247 4.243 0.004 RESID 22 (Y): C 177.789 177.789 177.042 0.747 RESID 22 (Y): CA 61.712 61.712 60.219 1.493 RESID 22 (Y): CB 38.724 38.724 38.409 0.315 RESID 22 (Y): H 7.843 7.843 7.963 -0.120 RESID 23 (A): N 120.663 120.663 121.625 -0.962 RESID 23 (A): HA 3.857 3.857 3.750 0.107 RESID 23 (A): C 179.319 179.319 178.736 0.583 RESID 23 (A): CA 55.589 55.589 54.965 0.624 RESID 23 (A): CB 18.482 18.482 18.217 0.265 RESID 23 (A): H 8.612 8.612 8.724 -0.112 RESID 24 (A): N 119.002 119.002 120.406 -1.404 RESID 24 (A): HA 3.938 3.938 4.121 -0.183 RESID 24 (A): C 178.987 178.987 178.824 0.163 RESID 24 (A): CA 54.317 54.317 54.121 0.196 RESID 24 (A): CB 17.891 17.891 18.429 -0.538 RESID 24 (A): H 8.168 8.168 8.196 -0.028 RESID 25 (Q): N 115.599 115.599 116.703 -1.104 RESID 25 (Q): HA 4.004 4.004 4.066 -0.062 RESID 25 (Q): C 177.818 177.818 178.048 -0.230 RESID 25 (Q): CA 57.454 57.454 58.108 -0.655 RESID 25 (Q): CB 28.455 28.455 28.950 -0.495 RESID 25 (Q): H 7.300 7.300 7.537 -0.237 RESID 26 (Q): N 116.989 116.989 116.464 0.525 RESID 26 (Q): HA 3.704 3.704 3.893 -0.189 RESID 26 (Q): C 175.979 175.979 175.898 0.081 RESID 26 (Q): CA 56.788 56.788 56.800 -0.012 RESID 26 (Q): CB 29.080 29.080 29.884 -0.805 RESID 26 (Q): H 7.401 7.401 7.315 0.086 RESID 27 (Y): N 114.712 114.712 117.239 -2.527 RESID 27 (Y): HA 5.078 5.078 4.928 0.150 RESID 27 (Y): C 172.931 172.931 173.508 -0.577 RESID 27 (Y): CA 55.167 55.167 54.939 0.228 RESID 27 (Y): CB 39.660 39.660 38.748 0.912 RESID 27 (Y): H 7.675 7.675 8.134 -0.459 RESID 28 (P): HA 4.362 4.362 4.334 0.028 RESID 28 (P): C 179.333 179.333 177.881 1.452 RESID 28 (P): CA 64.394 64.394 64.380 0.014 RESID 28 (P): CB 31.254 31.254 32.205 -0.951 RESID 29 (G): N 110.091 110.091 113.485 -3.394 RESID 29 (G): C 173.218 173.218 174.636 -1.418 RESID 29 (G): CA 45.912 45.912 45.327 0.585 RESID 29 (G): H 8.826 8.826 8.717 0.109 RESID 30 (N): N 118.603 118.603 122.226 -3.623 RESID 30 (N): HA 4.999 4.999 4.979 0.020 RESID 30 (N): C 173.977 173.977 174.977 -1.000 RESID 30 (N): CA 51.185 51.185 52.071 -0.886 RESID 30 (N): CB 38.426 38.426 37.845 0.581 RESID 30 (N): H 7.293 7.293 7.805 -0.512 RESID 31 (Y): N 125.240 125.240 125.701 -0.461 RESID 31 (Y): HA 3.898 3.898 3.962 -0.064 RESID 31 (Y): C 177.343 177.343 177.014 0.329 RESID 31 (Y): CA 61.811 61.811 63.444 -1.633 RESID 31 (Y): CB 38.357 38.357 38.969 -0.613 RESID 31 (Y): H 8.509 8.509 7.870 0.639 RESID 32 (E): N 118.993 118.993 117.833 1.160 RESID 32 (E): HA 3.900 3.900 3.745 0.155 RESID 32 (E): C 179.549 179.549 178.663 0.886 RESID 32 (E): CA 60.112 60.112 60.019 0.093 RESID 32 (E): CB 29.168 29.168 28.806 0.362 RESID 32 (E): H 8.714 8.714 8.764 -0.050 RESID 33 (Q): N 117.037 117.037 117.870 -0.833 RESID 33 (Q): HA 3.733 3.733 3.774 -0.041 RESID 33 (Q): C 179.119 179.119 178.529 0.590 RESID 33 (Q): CA 57.702 57.702 58.448 -0.746 RESID 33 (Q): CB 27.626 27.626 27.544 0.082 RESID 33 (Q): H 7.536 7.536 8.303 -0.767 RESID 34 (Q): N 117.723 117.723 119.458 -1.735 RESID 34 (Q): HA 3.811 3.811 3.992 -0.181 RESID 34 (Q): C 177.634 177.634 178.535 -0.901 RESID 34 (Q): CA 60.165 60.165 59.303 0.862 RESID 34 (Q): CB 27.501 27.501 28.513 -1.012 RESID 34 (Q): H 7.968 7.968 8.279 -0.311 RESID 35 (Q): N 115.293 115.293 118.855 -3.562 RESID 35 (Q): HA 3.791 3.791 3.938 -0.147 RESID 35 (Q): C 178.757 178.757 178.609 0.148 RESID 35 (Q): CA 58.610 58.610 58.435 0.175 RESID 35 (Q): CB 28.205 28.205 28.182 0.023 RESID 35 (Q): H 7.870 7.870 7.923 -0.053 RESID 36 (I): N 120.769 120.769 120.473 0.296 RESID 36 (I): HA 3.564 3.564 3.621 -0.057 RESID 36 (I): C 178.273 178.273 178.127 0.146 RESID 36 (I): CA 65.236 65.236 65.227 0.009 RESID 36 (I): CB 38.373 38.373 37.655 0.718 RESID 36 (I): H 7.503 7.503 8.161 -0.658 RESID 37 (L): N 121.056 121.056 121.392 -0.336 RESID 37 (L): HA 4.309 4.309 4.039 0.270 RESID 37 (L): C 178.348 178.348 178.158 0.190 RESID 37 (L): CA 57.734 57.734 57.801 -0.067 RESID 37 (L): CB 41.516 41.516 41.697 -0.181 RESID 37 (L): H 7.678 7.678 7.722 -0.044 RESID 38 (I): N 119.334 119.334 119.914 -0.580 RESID 38 (I): HA 3.341 3.341 3.424 -0.083 RESID 38 (I): C 177.371 177.371 177.958 -0.587 RESID 38 (I): CA 67.085 67.085 65.767 1.318 RESID 38 (I): CB 38.349 38.349 37.522 0.827 RESID 38 (I): H 8.702 8.702 8.354 0.348 RESID 39 (R): N 117.798 117.798 119.632 -1.834 RESID 39 (R): HA 4.215 4.215 4.235 -0.020 RESID 39 (R): C 179.555 179.555 179.307 0.248 RESID 39 (R): CA 59.459 59.459 59.651 -0.193 RESID 39 (R): CB 29.752 29.752 29.994 -0.242 RESID 39 (R): H 7.739 7.739 8.201 -0.462 RESID 40 (Q): N 119.432 119.432 119.261 0.171 RESID 40 (Q): HA 4.137 4.137 4.036 0.101 RESID 40 (Q): C 179.522 179.522 178.460 1.062 RESID 40 (Q): CA 59.260 59.260 59.003 0.257 RESID 40 (Q): CB 28.358 28.358 28.770 -0.412 RESID 40 (Q): H 7.811 7.811 7.555 0.256 RESID 41 (L): N 121.592 121.592 120.182 1.410 RESID 41 (L): HA 3.687 3.687 3.681 0.006 RESID 41 (L): C 178.974 178.974 178.954 0.020 RESID 41 (L): CA 57.963 57.963 57.672 0.291 RESID 41 (L): CB 39.852 39.852 40.868 -1.016 RESID 41 (L): H 8.648 8.648 8.297 0.351 RESID 42 (Q): N 119.054 119.054 118.113 0.941 RESID 42 (Q): HA 4.544 4.544 4.243 0.301 RESID 42 (Q): C 180.176 180.176 178.691 1.485 RESID 42 (Q): CA 59.234 59.234 59.300 -0.066 RESID 42 (Q): CB 27.920 27.920 28.752 -0.832 RESID 42 (Q): H 8.641 8.641 8.493 0.148 RESID 43 (E): N 121.517 121.517 121.528 -0.011 RESID 43 (E): HA 4.236 4.236 4.034 0.202 RESID 43 (E): C 179.721 179.721 178.871 0.850 RESID 43 (E): CA 59.667 59.667 59.664 0.003 RESID 43 (E): CB 29.258 29.258 29.441 -0.183 RESID 43 (E): H 8.111 8.111 7.799 0.312 RESID 44 (Q): N 119.240 119.240 118.227 1.013 RESID 44 (Q): HA 4.116 4.116 3.999 0.117 RESID 44 (Q): C 179.012 179.012 178.397 0.615 RESID 44 (Q): CA 59.149 59.149 59.169 -0.020 RESID 44 (Q): CB 28.854 28.854 28.726 0.128 RESID 44 (Q): H 8.372 8.372 8.426 -0.054 RESID 45 (H): N 121.705 121.705 120.477 1.228 RESID 45 (H): HA 4.280 4.280 4.307 -0.027 RESID 45 (H): C 176.395 176.395 177.244 -0.849 RESID 45 (H): CA 60.359 60.359 59.029 1.330 RESID 45 (H): CB 32.325 32.325 30.611 1.714 RESID 45 (H): H 9.472 9.472 8.342 1.130 RESID 46 (Y): N 119.039 119.039 120.381 -1.342 RESID 46 (Y): HA 3.849 3.849 3.984 -0.135 RESID 46 (Y): C 176.664 176.664 178.047 -1.383 RESID 46 (Y): CA 62.251 62.251 62.076 0.175 RESID 46 (Y): CB 37.672 37.672 38.438 -0.766 RESID 46 (Y): H 8.253 8.253 8.523 -0.270 RESID 47 (Q): N 116.407 116.407 117.377 -0.970 RESID 47 (Q): HA 3.784 3.784 3.836 -0.052 RESID 47 (Q): C 179.048 179.048 178.363 0.685 RESID 47 (Q): CA 58.949 58.949 59.591 -0.642 RESID 47 (Q): CB 28.181 28.181 28.517 -0.336 RESID 47 (Q): H 7.814 7.814 8.404 -0.590 RESID 48 (Q): N 119.803 119.803 119.850 -0.047 RESID 48 (Q): HA 3.977 3.977 4.084 -0.107 RESID 48 (Q): C 177.741 177.741 178.236 -0.495 RESID 48 (Q): CA 58.314 58.314 58.256 0.058 RESID 48 (Q): CB 28.328 28.328 28.312 0.016 RESID 48 (Q): H 8.645 8.645 8.296 0.349 RESID 49 (Y): N 121.342 121.342 121.940 -0.598 RESID 49 (Y): HA 3.640 3.640 4.122 -0.482 RESID 49 (Y): C 176.021 176.021 177.512 -1.491 RESID 49 (Y): CA 62.109 62.109 61.801 0.308 RESID 49 (Y): CB 38.907 38.907 38.268 0.639 RESID 49 (Y): H 9.105 9.105 8.704 0.401 RESID 50 (M): N 115.522 115.522 118.450 -2.928 RESID 50 (M): HA 4.040 4.040 3.757 0.283 RESID 50 (M): C 179.841 179.841 178.230 1.611 RESID 50 (M): CA 56.623 56.623 56.758 -0.135 RESID 50 (M): CB 30.099 30.099 31.640 -1.541 RESID 50 (M): H 8.060 8.060 8.318 -0.258 RESID 51 (Q): N 118.942 118.942 118.936 0.006 RESID 51 (Q): HA 4.065 4.065 3.935 0.130 RESID 51 (Q): C 178.707 178.707 178.338 0.369 RESID 51 (Q): CA 58.941 58.941 58.949 -0.008 RESID 51 (Q): CB 28.489 28.489 28.252 0.237 RESID 51 (Q): H 7.830 7.830 8.182 -0.352 RESID 52 (Q): N 119.210 119.210 119.693 -0.483 RESID 52 (Q): HA 4.057 4.057 4.047 0.010 RESID 52 (Q): C 178.738 178.738 178.381 0.357 RESID 52 (Q): CA 58.749 58.749 58.554 0.195 RESID 52 (Q): CB 28.403 28.403 28.785 -0.382 RESID 52 (Q): H 8.187 8.187 8.019 0.168 RESID 53 (L): N 121.233 121.233 121.285 -0.052 RESID 53 (L): HA 3.841 3.841 3.820 0.021 RESID 53 (L): C 179.191 179.191 178.014 1.177 RESID 53 (L): CA 57.745 57.745 57.598 0.147 RESID 53 (L): CB 41.866 41.866 41.192 0.674 RESID 53 (L): H 8.441 8.441 8.150 0.291 RESID 54 (Y): N 118.505 118.505 119.650 -1.145 RESID 54 (Y): HA 4.318 4.318 3.907 0.411 RESID 54 (Y): C 177.535 177.535 177.462 0.073 RESID 54 (Y): CA 60.477 60.477 62.566 -2.089 RESID 54 (Y): CB 37.786 37.786 38.401 -0.615 RESID 54 (Y): H 7.819 7.819 8.365 -0.546 RESID 55 (Q): N 117.299 117.299 117.513 -0.214 RESID 55 (Q): HA 3.899 3.899 4.069 -0.170 RESID 55 (Q): C 179.041 179.041 178.363 0.678 RESID 55 (Q): CA 58.709 58.709 58.918 -0.209 RESID 55 (Q): CB 28.215 28.215 28.502 -0.287 RESID 55 (Q): H 7.735 7.735 7.776 -0.041 RESID 56 (V): N 120.879 120.879 120.525 0.354 RESID 56 (V): HA 3.792 3.792 3.557 0.235 RESID 56 (V): C 178.262 178.262 177.791 0.471 RESID 56 (V): CA 65.942 65.942 66.441 -0.499 RESID 56 (V): CB 31.879 31.879 31.730 0.149 RESID 56 (V): H 8.014 8.014 7.826 0.188 RESID 57 (Q): N 120.513 120.513 119.505 1.008 RESID 57 (Q): HA 4.060 4.060 3.991 0.069 RESID 57 (Q): C 178.772 178.772 178.136 0.636 RESID 57 (Q): CA 58.616 58.616 58.316 0.300 RESID 57 (Q): CB 27.985 27.985 27.838 0.147 RESID 57 (Q): H 8.103 8.103 8.316 -0.213 RESID 58 (L): N 121.244 121.244 121.660 -0.416 RESID 58 (L): HA 4.005 4.005 3.893 0.112 RESID 58 (L): C 179.134 179.134 178.175 0.959 RESID 58 (L): CA 57.506 57.506 57.368 0.138 RESID 58 (L): CB 41.803 41.803 41.236 0.567 RESID 58 (L): H 8.176 8.176 7.986 0.190 RESID 59 (A): N 121.608 121.608 120.818 0.790 RESID 59 (A): HA 4.165 4.165 3.854 0.311 RESID 59 (A): C 180.497 180.497 179.889 0.608 RESID 59 (A): CA 54.582 54.582 55.214 -0.632 RESID 59 (A): CB 18.053 18.053 18.072 -0.019 RESID 59 (A): H 7.833 7.833 7.950 -0.117 RESID 60 (Q): N 118.335 118.335 117.581 0.754 RESID 60 (Q): HA 4.148 4.148 3.906 0.242 RESID 60 (Q): C 178.334 178.334 178.521 -0.187 RESID 60 (Q): CA 57.977 57.977 58.692 -0.715 RESID 60 (Q): CB 28.435 28.435 28.659 -0.224 RESID 60 (Q): H 8.081 8.081 7.650 0.431 RESID 61 (Q): N 120.206 120.206 119.662 0.544 RESID 61 (Q): HA 4.162 4.162 3.960 0.202 RESID 61 (Q): C 178.002 178.002 178.513 -0.511 RESID 61 (Q): CA 57.905 57.905 58.800 -0.895 RESID 61 (Q): CB 28.579 28.579 28.536 0.043 RESID 61 (Q): H 8.111 8.111 8.043 0.068 RESID 62 (Q): N 118.980 118.980 118.703 0.277 RESID 62 (Q): HA 4.129 4.129 3.975 0.154 RESID 62 (Q): C 177.624 177.624 178.299 -0.675 RESID 62 (Q): CA 57.636 57.636 59.241 -1.605 RESID 62 (Q): CB 28.636 28.636 28.410 0.226 RESID 62 (Q): H 8.203 8.203 8.617 -0.414 RESID 63 (A): N 122.712 122.712 120.201 2.511 RESID 63 (A): HA 4.206 4.206 4.214 -0.008 RESID 63 (A): C 178.922 178.922 178.225 0.697 RESID 63 (A): CA 53.896 53.896 53.948 -0.052 RESID 63 (A): CB 18.459 18.459 18.382 0.077 RESID 63 (A): H 8.004 8.004 7.687 0.317 RESID 64 (A): N 120.813 120.813 121.271 -0.458 RESID 64 (A): HA 4.232 4.232 4.172 0.060 RESID 64 (A): C 178.732 178.732 178.816 -0.084 RESID 64 (A): CA 53.516 53.516 53.983 -0.467 RESID 64 (A): CB 18.630 18.630 19.143 -0.513 RESID 64 (A): H 7.837 7.837 7.411 0.426 RESID 65 (L): N 119.196 119.196 118.844 0.352 RESID 65 (L): HA 4.257 4.257 4.242 0.015 RESID 65 (L): C 178.038 178.038 177.855 0.183 RESID 65 (L): CA 55.822 55.822 56.281 -0.459 RESID 65 (L): CB 42.264 42.264 41.913 0.352 RESID 65 (L): H 7.765 7.765 7.806 -0.041 RESID 66 (Q): N 119.365 119.365 113.556 5.809 RESID 66 (Q): HA 4.275 4.275 3.995 0.280 RESID 66 (Q): C 176.120 176.120 176.072 0.048 RESID 66 (Q): CA 56.067 56.067 57.248 -1.181 RESID 66 (Q): CB 29.132 29.132 26.902 2.230 RESID 66 (Q): H 7.967 7.967 8.206 -0.239 RESID 67 (K): N 121.521 121.521 117.101 4.420 RESID 67 (K): HA 4.309 4.309 4.371 -0.062 RESID 67 (K): C 176.437 176.437 175.013 1.424 RESID 67 (K): CA 56.389 56.389 56.199 0.190 RESID 67 (K): CB 33.041 33.041 33.455 -0.414 RESID 67 (K): H 8.053 8.053 8.131 -0.078 RESID 68 (Q): N 121.970 121.970 119.332 2.638 RESID 68 (Q): HA 4.339 4.339 4.451 -0.112 RESID 68 (Q): C 175.120 175.120 175.375 -0.255 RESID 68 (Q): CA 56.000 56.000 55.696 0.304 RESID 68 (Q): CB 29.498 29.498 29.008 0.490 RESID 68 (Q): H 8.314 8.314 8.151 0.163 N HA C CA CB H RESID 3 (Q): 3.341 0.306 -0.242 -0.832 1.247 0.264 RESID 4 (K): 0.912 -0.026 -0.888 1.274 0.720 0.475 RESID 5 (Q): -1.374 0.049 0.479 0.115 -0.515 0.119 RESID 6 (Q): 0.497 0.003 0.718 0.660 0.759 -0.094 RESID 7 (I): -0.544 -0.235 -0.300 1.955 1.124 0.777 RESID 8 (M): -1.690 -0.015 -1.488 0.127 0.648 0.263 RESID 9 (A): -2.465 0.023 1.297 0.374 -0.218 -0.489 RESID 10 (A): -0.680 0.100 1.620 0.271 0.956 -0.077 RESID 11 (L): 2.029 -0.036 -0.232 0.327 -1.352 0.252 RESID 12 (N): -1.318 0.020 1.475 -1.858 -1.549 0.220 RESID 13 (S): -1.326 0.249 -0.527 -0.137 -0.051 -0.075 RESID 14 (Q): 2.579 -0.007 1.813 -0.117 -0.228 -0.258 RESID 15 (T): 0.311 -0.397 -0.074 0.631 -0.082 0.605 RESID 16 (A): -2.168 0.063 1.303 0.587 0.931 -0.973 RESID 17 (V): -0.382 -0.066 1.034 1.449 0.359 -0.306 RESID 18 (Q): -0.157 0.016 1.580 0.399 0.717 0.595 RESID 19 (F): -1.240 0.399 -0.411 -1.863 -2.264 0.363 RESID 20 (Q): 1.101 0.132 0.274 -0.143 -0.617 -0.339 RESID 21 (Q): -0.627 0.007 0.122 0.226 -0.656 0.427 RESID 22 (Y): -1.439 0.004 0.747 1.493 0.315 -0.120 RESID 23 (A): -0.962 0.107 0.583 0.624 0.265 -0.112 RESID 24 (A): -1.404 -0.183 0.163 0.196 -0.538 -0.028 RESID 25 (Q): -1.104 -0.062 -0.230 -0.655 -0.495 -0.237 RESID 26 (Q): 0.525 -0.189 0.081 -0.012 -0.805 0.086 RESID 27 (Y): -2.527 0.150 -0.577 0.228 0.912 -0.459 RESID 28 (P): ----- 0.028 1.452 0.014 -0.951 ----- RESID 29 (G): -3.394 ----- -1.418 0.585 ----- 0.109 RESID 30 (N): -3.623 0.020 -1.000 -0.886 0.581 -0.512 RESID 31 (Y): -0.461 -0.064 0.329 -1.633 -0.613 0.639 RESID 32 (E): 1.160 0.155 0.886 0.093 0.362 -0.050 RESID 33 (Q): -0.833 -0.041 0.590 -0.746 0.082 -0.767 RESID 34 (Q): -1.735 -0.181 -0.901 0.862 -1.012 -0.311 RESID 35 (Q): -3.562 -0.147 0.148 0.175 0.023 -0.053 RESID 36 (I): 0.296 -0.057 0.146 0.009 0.718 -0.658 RESID 37 (L): -0.336 0.270 0.190 -0.067 -0.181 -0.044 RESID 38 (I): -0.580 -0.083 -0.587 1.318 0.827 0.348 RESID 39 (R): -1.834 -0.020 0.248 -0.193 -0.242 -0.462 RESID 40 (Q): 0.171 0.101 1.062 0.257 -0.412 0.256 RESID 41 (L): 1.410 0.006 0.020 0.291 -1.016 0.351 RESID 42 (Q): 0.941 0.301 1.485 -0.066 -0.832 0.148 RESID 43 (E): -0.011 0.202 0.850 0.003 -0.183 0.312 RESID 44 (Q): 1.013 0.117 0.615 -0.020 0.128 -0.054 RESID 45 (H): 1.228 -0.027 -0.849 1.330 1.714 1.130 RESID 46 (Y): -1.342 -0.135 -1.383 0.175 -0.766 -0.270 RESID 47 (Q): -0.970 -0.052 0.685 -0.642 -0.336 -0.590 RESID 48 (Q): -0.047 -0.107 -0.495 0.058 0.016 0.349 RESID 49 (Y): -0.598 -0.482 -1.491 0.308 0.639 0.401 RESID 50 (M): -2.928 0.283 1.611 -0.135 -1.541 -0.258 RESID 51 (Q): 0.006 0.130 0.369 -0.008 0.237 -0.352 RESID 52 (Q): -0.483 0.010 0.357 0.195 -0.382 0.168 RESID 53 (L): -0.052 0.021 1.177 0.147 0.674 0.291 RESID 54 (Y): -1.145 0.411 0.073 -2.089 -0.615 -0.546 RESID 55 (Q): -0.214 -0.170 0.678 -0.209 -0.287 -0.041 RESID 56 (V): 0.354 0.235 0.471 -0.499 0.149 0.188 RESID 57 (Q): 1.008 0.069 0.636 0.300 0.147 -0.213 RESID 58 (L): -0.416 0.112 0.959 0.138 0.567 0.190 RESID 59 (A): 0.790 0.311 0.608 -0.632 -0.019 -0.117 RESID 60 (Q): 0.754 0.242 -0.187 -0.715 -0.224 0.431 RESID 61 (Q): 0.544 0.202 -0.511 -0.895 0.043 0.068 RESID 62 (Q): 0.277 0.154 -0.675 -1.605 0.226 -0.414 RESID 63 (A): 2.511 -0.008 0.697 -0.052 0.077 0.317 RESID 64 (A): -0.458 0.060 -0.084 -0.467 -0.513 0.426 RESID 65 (L): 0.352 0.015 0.183 -0.459 0.352 -0.041 RESID 66 (Q): 5.809 0.280 0.048 -1.181 2.230 -0.239 RESID 67 (K): 4.420 -0.062 1.424 0.190 -0.414 -0.078 RESID 68 (Q): 2.638 -0.112 -0.255 0.304 0.490 0.163 DATA CS_STAT_INFO N RMS: 1.728 ppm Count: 65 Average Difference: 0.145 +/- 1.735 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 68 Average Difference: -0.046 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 67 Average Difference: -0.234 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 0.779 ppm Count: 67 Average Difference: 0.012 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 0.779 ppm Count: 66 Average Difference: -0.003 +/- 0.785 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 65 Average Difference: -0.017 +/- 0.391 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.335 0.112 RESID 2 (Q): C 176.144 176.144 176.955 -0.811 RESID 2 (Q): CA 56.209 56.209 55.902 0.307 RESID 2 (Q): CB 29.459 29.459 28.572 0.887 RESID 3 (Q): N 122.052 122.052 118.714 3.338 RESID 3 (Q): HA 4.323 4.323 4.016 0.307 RESID 3 (Q): C 176.988 176.988 177.229 -0.241 RESID 3 (Q): CA 57.403 57.403 58.237 -0.834 RESID 3 (Q): CB 29.239 29.239 27.992 1.247 RESID 3 (Q): H 8.780 8.780 8.516 0.264 RESID 4 (K): N 121.855 121.855 120.940 0.915 RESID 4 (K): HA 4.004 4.004 4.030 -0.026 RESID 4 (K): C 177.638 177.638 178.526 -0.888 RESID 4 (K): CA 60.239 60.239 58.964 1.275 RESID 4 (K): CB 32.699 32.699 31.980 0.719 RESID 4 (K): H 8.528 8.528 8.052 0.476 RESID 5 (Q): N 116.397 116.397 117.774 -1.377 RESID 5 (Q): HA 3.941 3.941 3.892 0.049 RESID 5 (Q): C 178.761 178.761 178.283 0.478 RESID 5 (Q): CA 59.349 59.349 59.233 0.116 RESID 5 (Q): CB 27.950 27.950 28.465 -0.515 RESID 5 (Q): H 8.223 8.223 8.105 0.118 RESID 6 (Q): N 119.262 119.262 118.763 0.499 RESID 6 (Q): HA 4.128 4.128 4.125 0.003 RESID 6 (Q): C 179.018 179.018 178.301 0.717 RESID 6 (Q): CA 59.089 59.089 58.428 0.661 RESID 6 (Q): CB 28.710 28.710 27.952 0.758 RESID 6 (Q): H 7.848 7.848 7.941 -0.093 RESID 7 (I): N 121.296 121.296 121.839 -0.543 RESID 7 (I): HA 3.583 3.583 3.819 -0.236 RESID 7 (I): C 177.833 177.833 178.133 -0.300 RESID 7 (I): CA 65.129 65.129 63.174 1.955 RESID 7 (I): CB 38.206 38.206 37.083 1.123 RESID 7 (I): H 8.095 8.095 7.318 0.777 RESID 8 (M): N 117.603 117.603 119.293 -1.690 RESID 8 (M): HA 3.985 3.985 4.000 -0.015 RESID 8 (M): C 177.355 177.355 178.841 -1.486 RESID 8 (M): CA 59.932 59.932 59.803 0.129 RESID 8 (M): CB 32.721 32.721 32.075 0.646 RESID 8 (M): H 8.672 8.672 8.410 0.262 RESID 9 (A): N 118.774 118.774 121.247 -2.473 RESID 9 (A): HA 4.046 4.046 4.023 0.023 RESID 9 (A): C 180.546 180.546 179.248 1.298 RESID 9 (A): CA 55.385 55.385 55.013 0.372 RESID 9 (A): CB 17.898 17.898 18.115 -0.217 RESID 9 (A): H 7.795 7.795 8.283 -0.488 RESID 10 (A): N 120.854 120.854 121.533 -0.679 RESID 10 (A): HA 4.205 4.205 4.104 0.101 RESID 10 (A): C 181.200 181.200 179.580 1.620 RESID 10 (A): CA 55.012 55.012 54.741 0.271 RESID 10 (A): CB 19.261 19.261 18.305 0.956 RESID 10 (A): H 7.438 7.438 7.514 -0.076 RESID 11 (L): N 120.775 120.775 118.745 2.030 RESID 11 (L): HA 3.748 3.748 3.784 -0.036 RESID 11 (L): C 179.041 179.041 179.274 -0.233 RESID 11 (L): CA 58.346 58.346 58.018 0.328 RESID 11 (L): CB 39.977 39.977 41.328 -1.351 RESID 11 (L): H 8.757 8.757 8.504 0.253 RESID 12 (N): N 116.313 116.313 117.632 -1.319 RESID 12 (N): HA 4.564 4.564 4.544 0.020 RESID 12 (N): C 178.900 178.900 177.424 1.476 RESID 12 (N): CA 54.065 54.065 55.922 -1.857 RESID 12 (N): CB 36.993 36.993 38.541 -1.548 RESID 12 (N): H 8.850 8.850 8.630 0.220 RESID 13 (S): N 114.747 114.747 116.075 -1.328 RESID 13 (S): HA 4.370 4.370 4.121 0.249 RESID 13 (S): C 176.515 176.515 177.042 -0.527 RESID 13 (S): CA 61.141 61.141 61.279 -0.138 RESID 13 (S): CB 63.044 63.044 63.095 -0.051 RESID 13 (S): H 7.672 7.672 7.747 -0.075 RESID 14 (Q): N 119.954 119.954 117.381 2.573 RESID 14 (Q): HA 4.218 4.218 4.225 -0.007 RESID 14 (Q): C 178.208 178.208 176.396 1.812 RESID 14 (Q): CA 57.749 57.749 57.868 -0.119 RESID 14 (Q): CB 28.700 28.700 28.928 -0.228 RESID 14 (Q): H 7.573 7.573 7.831 -0.258 RESID 15 (T): N 107.493 107.493 107.183 0.310 RESID 15 (T): HA 3.899 3.899 4.296 -0.397 RESID 15 (T): C 174.683 174.683 174.755 -0.072 RESID 15 (T): CA 61.551 61.551 60.917 0.633 RESID 15 (T): CB 69.226 69.226 69.304 -0.078 RESID 15 (T): H 7.741 7.741 7.136 0.605 RESID 16 (A): N 124.034 124.034 126.201 -2.167 RESID 16 (A): HA 4.135 4.135 4.072 0.063 RESID 16 (A): C 179.899 179.899 178.596 1.303 RESID 16 (A): CA 56.207 56.207 55.620 0.587 RESID 16 (A): CB 18.724 18.724 17.794 0.930 RESID 16 (A): H 6.873 6.873 7.847 -0.974 RESID 17 (V): N 117.150 117.150 117.531 -0.381 RESID 17 (V): HA 3.714 3.714 3.781 -0.067 RESID 17 (V): C 178.537 178.537 177.500 1.037 RESID 17 (V): CA 66.508 66.508 65.056 1.452 RESID 17 (V): CB 31.693 31.693 31.334 0.359 RESID 17 (V): H 8.162 8.162 8.468 -0.306 RESID 18 (Q): N 119.489 119.489 119.650 -0.161 RESID 18 (Q): HA 4.057 4.057 4.041 0.016 RESID 18 (Q): C 180.429 180.429 178.848 1.581 RESID 18 (Q): CA 59.699 59.699 59.300 0.399 RESID 18 (Q): CB 29.186 29.186 28.469 0.717 RESID 18 (Q): H 8.451 8.451 7.855 0.596 RESID 19 (F): N 117.940 117.940 119.183 -1.243 RESID 19 (F): HA 4.830 4.830 4.431 0.399 RESID 19 (F): C 177.858 177.858 178.268 -0.410 RESID 19 (F): CA 57.029 57.029 58.890 -1.861 RESID 19 (F): CB 35.905 35.905 38.169 -2.264 RESID 19 (F): H 8.924 8.924 8.563 0.361 RESID 20 (Q): N 120.297 120.297 119.198 1.099 RESID 20 (Q): HA 4.106 4.106 3.974 0.132 RESID 20 (Q): C 178.986 178.986 178.712 0.274 RESID 20 (Q): CA 59.563 59.563 59.706 -0.143 RESID 20 (Q): CB 27.895 27.895 28.513 -0.618 RESID 20 (Q): H 8.264 8.264 8.604 -0.340 RESID 21 (Q): N 118.595 118.595 119.224 -0.629 RESID 21 (Q): HA 4.082 4.082 4.075 0.007 RESID 21 (Q): C 178.806 178.806 178.684 0.122 RESID 21 (Q): CA 59.170 59.170 58.944 0.226 RESID 21 (Q): CB 28.196 28.196 28.852 -0.656 RESID 21 (Q): H 8.527 8.527 8.099 0.428 RESID 22 (Y): N 119.594 119.594 121.040 -1.446 RESID 22 (Y): HA 4.247 4.247 4.243 0.004 RESID 22 (Y): C 177.789 177.789 177.043 0.746 RESID 22 (Y): CA 61.712 61.712 60.226 1.486 RESID 22 (Y): CB 38.724 38.724 38.408 0.315 RESID 22 (Y): H 7.843 7.843 7.965 -0.122 RESID 23 (A): N 120.663 120.663 121.618 -0.955 RESID 23 (A): HA 3.857 3.857 3.751 0.106 RESID 23 (A): C 179.319 179.319 178.736 0.583 RESID 23 (A): CA 55.589 55.589 54.963 0.626 RESID 23 (A): CB 18.482 18.482 18.218 0.264 RESID 23 (A): H 8.612 8.612 8.723 -0.111 RESID 24 (A): N 119.002 119.002 120.409 -1.407 RESID 24 (A): HA 3.938 3.938 4.121 -0.183 RESID 24 (A): C 178.987 178.987 178.823 0.164 RESID 24 (A): CA 54.317 54.317 54.121 0.196 RESID 24 (A): CB 17.891 17.891 18.430 -0.539 RESID 24 (A): H 8.168 8.168 8.197 -0.029 RESID 25 (Q): N 115.599 115.599 116.700 -1.101 RESID 25 (Q): HA 4.004 4.004 4.066 -0.062 RESID 25 (Q): C 177.818 177.818 178.048 -0.230 RESID 25 (Q): CA 57.454 57.454 58.107 -0.653 RESID 25 (Q): CB 28.455 28.455 28.950 -0.495 RESID 25 (Q): H 7.300 7.300 7.537 -0.237 RESID 26 (Q): N 116.989 116.989 116.466 0.523 RESID 26 (Q): HA 3.704 3.704 3.893 -0.189 RESID 26 (Q): C 175.979 175.979 175.898 0.081 RESID 26 (Q): CA 56.788 56.788 56.800 -0.012 RESID 26 (Q): CB 29.080 29.080 29.887 -0.807 RESID 26 (Q): H 7.401 7.401 7.315 0.086 RESID 27 (Y): N 114.712 114.712 117.235 -2.523 RESID 27 (Y): HA 5.078 5.078 4.928 0.150 RESID 27 (Y): C 172.931 172.931 173.508 -0.577 RESID 27 (Y): CA 55.167 55.167 54.939 0.228 RESID 27 (Y): CB 39.660 39.660 38.748 0.912 RESID 27 (Y): H 7.675 7.675 8.134 -0.459 RESID 28 (P): HA 4.362 4.362 4.334 0.028 RESID 28 (P): C 179.333 179.333 177.880 1.453 RESID 28 (P): CA 64.394 64.394 64.381 0.013 RESID 28 (P): CB 31.254 31.254 32.203 -0.949 RESID 29 (G): N 110.091 110.091 113.491 -3.400 RESID 29 (G): C 173.218 173.218 174.637 -1.419 RESID 29 (G): CA 45.912 45.912 45.325 0.587 RESID 29 (G): H 8.826 8.826 8.716 0.110 RESID 30 (N): N 118.603 118.603 122.231 -3.628 RESID 30 (N): HA 4.999 4.999 4.978 0.021 RESID 30 (N): C 173.977 173.977 174.978 -1.001 RESID 30 (N): CA 51.185 51.185 52.073 -0.888 RESID 30 (N): CB 38.426 38.426 37.844 0.582 RESID 30 (N): H 7.293 7.293 7.806 -0.513 RESID 31 (Y): N 125.240 125.240 125.699 -0.459 RESID 31 (Y): HA 3.898 3.898 3.962 -0.064 RESID 31 (Y): C 177.343 177.343 177.014 0.329 RESID 31 (Y): CA 61.811 61.811 63.445 -1.634 RESID 31 (Y): CB 38.357 38.357 38.969 -0.612 RESID 31 (Y): H 8.509 8.509 7.870 0.639 RESID 32 (E): N 118.993 118.993 117.830 1.163 RESID 32 (E): HA 3.900 3.900 3.745 0.155 RESID 32 (E): C 179.549 179.549 178.663 0.886 RESID 32 (E): CA 60.112 60.112 60.019 0.093 RESID 32 (E): CB 29.168 29.168 28.805 0.362 RESID 32 (E): H 8.714 8.714 8.765 -0.051 RESID 33 (Q): N 117.037 117.037 117.871 -0.834 RESID 33 (Q): HA 3.733 3.733 3.774 -0.041 RESID 33 (Q): C 179.119 179.119 178.529 0.590 RESID 33 (Q): CA 57.702 57.702 58.451 -0.749 RESID 33 (Q): CB 27.626 27.626 27.544 0.082 RESID 33 (Q): H 7.536 7.536 8.303 -0.767 RESID 34 (Q): N 117.723 117.723 119.459 -1.736 RESID 34 (Q): HA 3.811 3.811 3.992 -0.181 RESID 34 (Q): C 177.634 177.634 178.535 -0.901 RESID 34 (Q): CA 60.165 60.165 59.304 0.861 RESID 34 (Q): CB 27.501 27.501 28.513 -1.012 RESID 34 (Q): H 7.968 7.968 8.279 -0.311 RESID 35 (Q): N 115.293 115.293 118.852 -3.559 RESID 35 (Q): HA 3.791 3.791 3.938 -0.147 RESID 35 (Q): C 178.757 178.757 178.609 0.148 RESID 35 (Q): CA 58.610 58.610 58.436 0.174 RESID 35 (Q): CB 28.205 28.205 28.181 0.024 RESID 35 (Q): H 7.870 7.870 7.923 -0.053 RESID 36 (I): N 120.769 120.769 120.470 0.299 RESID 36 (I): HA 3.564 3.564 3.621 -0.057 RESID 36 (I): C 178.273 178.273 178.128 0.145 RESID 36 (I): CA 65.236 65.236 65.226 0.010 RESID 36 (I): CB 38.373 38.373 37.654 0.719 RESID 36 (I): H 7.503 7.503 8.163 -0.660 RESID 37 (L): N 121.056 121.056 121.392 -0.336 RESID 37 (L): HA 4.309 4.309 4.039 0.270 RESID 37 (L): C 178.348 178.348 178.158 0.190 RESID 37 (L): CA 57.734 57.734 57.798 -0.064 RESID 37 (L): CB 41.516 41.516 41.696 -0.180 RESID 37 (L): H 7.678 7.678 7.722 -0.044 RESID 38 (I): N 119.334 119.334 119.918 -0.584 RESID 38 (I): HA 3.341 3.341 3.424 -0.083 RESID 38 (I): C 177.371 177.371 177.957 -0.586 RESID 38 (I): CA 67.085 67.085 65.766 1.319 RESID 38 (I): CB 38.349 38.349 37.521 0.828 RESID 38 (I): H 8.702 8.702 8.356 0.346 RESID 39 (R): N 117.798 117.798 119.632 -1.834 RESID 39 (R): HA 4.215 4.215 4.235 -0.020 RESID 39 (R): C 179.555 179.555 179.306 0.249 RESID 39 (R): CA 59.459 59.459 59.653 -0.194 RESID 39 (R): CB 29.752 29.752 29.992 -0.240 RESID 39 (R): H 7.739 7.739 8.199 -0.460 RESID 40 (Q): N 119.432 119.432 119.254 0.178 RESID 40 (Q): HA 4.137 4.137 4.036 0.101 RESID 40 (Q): C 179.522 179.522 178.461 1.061 RESID 40 (Q): CA 59.260 59.260 59.001 0.259 RESID 40 (Q): CB 28.358 28.358 28.771 -0.413 RESID 40 (Q): H 7.811 7.811 7.554 0.257 RESID 41 (L): N 121.592 121.592 120.184 1.408 RESID 41 (L): HA 3.687 3.687 3.681 0.006 RESID 41 (L): C 178.974 178.974 178.954 0.020 RESID 41 (L): CA 57.963 57.963 57.673 0.290 RESID 41 (L): CB 39.852 39.852 40.868 -1.016 RESID 41 (L): H 8.648 8.648 8.295 0.353 RESID 42 (Q): N 119.054 119.054 118.113 0.941 RESID 42 (Q): HA 4.544 4.544 4.243 0.301 RESID 42 (Q): C 180.176 180.176 178.691 1.485 RESID 42 (Q): CA 59.234 59.234 59.299 -0.065 RESID 42 (Q): CB 27.920 27.920 28.752 -0.832 RESID 42 (Q): H 8.641 8.641 8.492 0.149 RESID 43 (E): N 121.517 121.517 121.534 -0.017 RESID 43 (E): HA 4.236 4.236 4.034 0.202 RESID 43 (E): C 179.721 179.721 178.870 0.851 RESID 43 (E): CA 59.667 59.667 59.664 0.002 RESID 43 (E): CB 29.258 29.258 29.441 -0.183 RESID 43 (E): H 8.111 8.111 7.800 0.311 RESID 44 (Q): N 119.240 119.240 118.228 1.012 RESID 44 (Q): HA 4.116 4.116 3.999 0.117 RESID 44 (Q): C 179.012 179.012 178.397 0.615 RESID 44 (Q): CA 59.149 59.149 59.169 -0.021 RESID 44 (Q): CB 28.854 28.854 28.725 0.129 RESID 44 (Q): H 8.372 8.372 8.424 -0.052 RESID 45 (H): N 121.705 121.705 120.477 1.228 RESID 45 (H): HA 4.280 4.280 4.307 -0.027 RESID 45 (H): C 176.395 176.395 177.245 -0.850 RESID 45 (H): CA 60.359 60.359 59.029 1.330 RESID 45 (H): CB 32.325 32.325 30.611 1.714 RESID 45 (H): H 9.472 9.472 8.343 1.129 RESID 46 (Y): N 119.039 119.039 120.380 -1.341 RESID 46 (Y): HA 3.849 3.849 3.985 -0.136 RESID 46 (Y): C 176.664 176.664 178.046 -1.382 RESID 46 (Y): CA 62.251 62.251 62.074 0.177 RESID 46 (Y): CB 37.672 37.672 38.439 -0.767 RESID 46 (Y): H 8.253 8.253 8.524 -0.271 RESID 47 (Q): N 116.407 116.407 117.382 -0.975 RESID 47 (Q): HA 3.784 3.784 3.836 -0.052 RESID 47 (Q): C 179.048 179.048 178.362 0.686 RESID 47 (Q): CA 58.949 58.949 59.592 -0.643 RESID 47 (Q): CB 28.181 28.181 28.517 -0.336 RESID 47 (Q): H 7.814 7.814 8.406 -0.592 RESID 48 (Q): N 119.803 119.803 119.852 -0.049 RESID 48 (Q): HA 3.977 3.977 4.084 -0.107 RESID 48 (Q): C 177.741 177.741 178.237 -0.496 RESID 48 (Q): CA 58.314 58.314 58.254 0.060 RESID 48 (Q): CB 28.328 28.328 28.311 0.017 RESID 48 (Q): H 8.645 8.645 8.296 0.349 RESID 49 (Y): N 121.342 121.342 121.944 -0.602 RESID 49 (Y): HA 3.640 3.640 4.121 -0.481 RESID 49 (Y): C 176.021 176.021 177.514 -1.493 RESID 49 (Y): CA 62.109 62.109 61.804 0.305 RESID 49 (Y): CB 38.907 38.907 38.268 0.639 RESID 49 (Y): H 9.105 9.105 8.704 0.401 RESID 50 (M): N 115.522 115.522 118.447 -2.925 RESID 50 (M): HA 4.040 4.040 3.757 0.283 RESID 50 (M): C 179.841 179.841 178.231 1.610 RESID 50 (M): CA 56.623 56.623 56.760 -0.137 RESID 50 (M): CB 30.099 30.099 31.639 -1.540 RESID 50 (M): H 8.060 8.060 8.319 -0.259 RESID 51 (Q): N 118.942 118.942 118.932 0.010 RESID 51 (Q): HA 4.065 4.065 3.935 0.130 RESID 51 (Q): C 178.707 178.707 178.339 0.368 RESID 51 (Q): CA 58.941 58.941 58.950 -0.009 RESID 51 (Q): CB 28.489 28.489 28.251 0.238 RESID 51 (Q): H 7.830 7.830 8.185 -0.355 RESID 52 (Q): N 119.210 119.210 119.696 -0.486 RESID 52 (Q): HA 4.057 4.057 4.047 0.010 RESID 52 (Q): C 178.738 178.738 178.381 0.357 RESID 52 (Q): CA 58.749 58.749 58.555 0.194 RESID 52 (Q): CB 28.403 28.403 28.785 -0.382 RESID 52 (Q): H 8.187 8.187 8.018 0.169 RESID 53 (L): N 121.233 121.233 121.285 -0.052 RESID 53 (L): HA 3.841 3.841 3.820 0.021 RESID 53 (L): C 179.191 179.191 178.014 1.177 RESID 53 (L): CA 57.745 57.745 57.599 0.146 RESID 53 (L): CB 41.866 41.866 41.192 0.674 RESID 53 (L): H 8.441 8.441 8.149 0.292 RESID 54 (Y): N 118.505 118.505 119.648 -1.143 RESID 54 (Y): HA 4.318 4.318 3.907 0.411 RESID 54 (Y): C 177.535 177.535 177.462 0.073 RESID 54 (Y): CA 60.477 60.477 62.567 -2.090 RESID 54 (Y): CB 37.786 37.786 38.403 -0.617 RESID 54 (Y): H 7.819 7.819 8.370 -0.550 RESID 55 (Q): N 117.299 117.299 117.510 -0.211 RESID 55 (Q): HA 3.899 3.899 4.071 -0.172 RESID 55 (Q): C 179.041 179.041 178.360 0.681 RESID 55 (Q): CA 58.709 58.709 58.914 -0.205 RESID 55 (Q): CB 28.215 28.215 28.504 -0.289 RESID 55 (Q): H 7.735 7.735 7.776 -0.041 RESID 56 (V): N 120.879 120.879 120.531 0.348 RESID 56 (V): HA 3.792 3.792 3.557 0.235 RESID 56 (V): C 178.262 178.262 177.789 0.473 RESID 56 (V): CA 65.942 65.942 66.444 -0.502 RESID 56 (V): CB 31.879 31.879 31.732 0.147 RESID 56 (V): H 8.014 8.014 7.826 0.188 RESID 57 (Q): N 120.513 120.513 119.510 1.003 RESID 57 (Q): HA 4.060 4.060 3.991 0.069 RESID 57 (Q): C 178.772 178.772 178.136 0.636 RESID 57 (Q): CA 58.616 58.616 58.316 0.300 RESID 57 (Q): CB 27.985 27.985 27.839 0.146 RESID 57 (Q): H 8.103 8.103 8.316 -0.213 RESID 58 (L): N 121.244 121.244 121.659 -0.415 RESID 58 (L): HA 4.005 4.005 3.894 0.111 RESID 58 (L): C 179.134 179.134 178.174 0.960 RESID 58 (L): CA 57.506 57.506 57.364 0.142 RESID 58 (L): CB 41.803 41.803 41.236 0.567 RESID 58 (L): H 8.176 8.176 7.989 0.187 RESID 59 (A): N 121.608 121.608 120.823 0.785 RESID 59 (A): HA 4.165 4.165 3.854 0.311 RESID 59 (A): C 180.497 180.497 179.888 0.609 RESID 59 (A): CA 54.582 54.582 55.215 -0.633 RESID 59 (A): CB 18.053 18.053 18.072 -0.019 RESID 59 (A): H 7.833 7.833 7.952 -0.119 RESID 60 (Q): N 118.335 118.335 117.581 0.754 RESID 60 (Q): HA 4.148 4.148 3.906 0.242 RESID 60 (Q): C 178.334 178.334 178.521 -0.187 RESID 60 (Q): CA 57.977 57.977 58.693 -0.716 RESID 60 (Q): CB 28.435 28.435 28.658 -0.223 RESID 60 (Q): H 8.081 8.081 7.649 0.432 RESID 61 (Q): N 120.206 120.206 119.663 0.543 RESID 61 (Q): HA 4.162 4.162 3.960 0.202 RESID 61 (Q): C 178.002 178.002 178.513 -0.511 RESID 61 (Q): CA 57.905 57.905 58.802 -0.897 RESID 61 (Q): CB 28.579 28.579 28.535 0.044 RESID 61 (Q): H 8.111 8.111 8.043 0.068 RESID 62 (Q): N 118.980 118.980 118.703 0.277 RESID 62 (Q): HA 4.129 4.129 3.974 0.155 RESID 62 (Q): C 177.624 177.624 178.301 -0.677 RESID 62 (Q): CA 57.636 57.636 59.243 -1.607 RESID 62 (Q): CB 28.636 28.636 28.410 0.226 RESID 62 (Q): H 8.203 8.203 8.618 -0.415 RESID 63 (A): N 122.712 122.712 120.220 2.492 RESID 63 (A): HA 4.206 4.206 4.214 -0.008 RESID 63 (A): C 178.922 178.922 178.227 0.695 RESID 63 (A): CA 53.896 53.896 53.957 -0.061 RESID 63 (A): CB 18.459 18.459 18.383 0.076 RESID 63 (A): H 8.004 8.004 7.687 0.317 RESID 64 (A): N 120.813 120.813 121.256 -0.443 RESID 64 (A): HA 4.232 4.232 4.173 0.059 RESID 64 (A): C 178.732 178.732 178.813 -0.081 RESID 64 (A): CA 53.516 53.516 53.980 -0.464 RESID 64 (A): CB 18.630 18.630 19.139 -0.509 RESID 64 (A): H 7.837 7.837 7.406 0.431 RESID 65 (L): N 119.196 119.196 118.847 0.349 RESID 65 (L): HA 4.257 4.257 4.243 0.014 RESID 65 (L): C 178.038 178.038 177.854 0.184 RESID 65 (L): CA 55.822 55.822 56.279 -0.457 RESID 65 (L): CB 42.264 42.264 41.913 0.351 RESID 65 (L): H 7.765 7.765 7.805 -0.040 RESID 66 (Q): N 119.365 119.365 113.559 5.806 RESID 66 (Q): HA 4.275 4.275 3.995 0.280 RESID 66 (Q): C 176.120 176.120 176.071 0.049 RESID 66 (Q): CA 56.067 56.067 57.248 -1.181 RESID 66 (Q): CB 29.132 29.132 26.902 2.230 RESID 66 (Q): H 7.967 7.967 8.206 -0.239 RESID 67 (K): N 121.521 121.521 117.102 4.419 RESID 67 (K): HA 4.309 4.309 4.371 -0.062 RESID 67 (K): C 176.437 176.437 175.011 1.426 RESID 67 (K): CA 56.389 56.389 56.199 0.190 RESID 67 (K): CB 33.041 33.041 33.456 -0.415 RESID 67 (K): H 8.053 8.053 8.131 -0.078 RESID 68 (Q): N 121.970 121.970 119.330 2.640 RESID 68 (Q): HA 4.339 4.339 4.452 -0.113 RESID 68 (Q): C 175.120 175.120 175.375 -0.255 RESID 68 (Q): CA 56.000 56.000 55.698 0.302 RESID 68 (Q): CB 29.498 29.498 29.008 0.490 RESID 68 (Q): H 8.314 8.314 8.151 0.163 N HA C CA CB H RESID 3 (Q): 3.338 0.307 -0.241 -0.834 1.247 0.264 RESID 4 (K): 0.915 -0.026 -0.888 1.275 0.719 0.476 RESID 5 (Q): -1.377 0.049 0.478 0.116 -0.515 0.118 RESID 6 (Q): 0.499 0.003 0.717 0.661 0.758 -0.093 RESID 7 (I): -0.543 -0.236 -0.300 1.955 1.123 0.777 RESID 8 (M): -1.690 -0.015 -1.486 0.129 0.646 0.262 RESID 9 (A): -2.473 0.023 1.298 0.372 -0.217 -0.488 RESID 10 (A): -0.679 0.101 1.620 0.271 0.956 -0.076 RESID 11 (L): 2.030 -0.036 -0.233 0.328 -1.351 0.253 RESID 12 (N): -1.319 0.020 1.476 -1.857 -1.548 0.220 RESID 13 (S): -1.328 0.249 -0.527 -0.138 -0.051 -0.075 RESID 14 (Q): 2.573 -0.007 1.812 -0.119 -0.228 -0.258 RESID 15 (T): 0.310 -0.397 -0.072 0.633 -0.078 0.605 RESID 16 (A): -2.167 0.063 1.303 0.587 0.930 -0.974 RESID 17 (V): -0.381 -0.067 1.037 1.452 0.359 -0.306 RESID 18 (Q): -0.161 0.016 1.581 0.399 0.717 0.596 RESID 19 (F): -1.243 0.399 -0.410 -1.861 -2.264 0.361 RESID 20 (Q): 1.099 0.132 0.274 -0.143 -0.618 -0.340 RESID 21 (Q): -0.629 0.007 0.122 0.226 -0.656 0.428 RESID 22 (Y): -1.446 0.004 0.746 1.486 0.315 -0.122 RESID 23 (A): -0.955 0.106 0.583 0.626 0.264 -0.111 RESID 24 (A): -1.407 -0.183 0.164 0.196 -0.539 -0.029 RESID 25 (Q): -1.101 -0.062 -0.230 -0.653 -0.495 -0.237 RESID 26 (Q): 0.523 -0.189 0.081 -0.012 -0.807 0.086 RESID 27 (Y): -2.523 0.150 -0.577 0.228 0.912 -0.459 RESID 28 (P): ----- 0.028 1.453 0.013 -0.949 ----- RESID 29 (G): -3.400 ----- -1.419 0.587 ----- 0.110 RESID 30 (N): -3.628 0.021 -1.001 -0.888 0.582 -0.513 RESID 31 (Y): -0.459 -0.064 0.329 -1.634 -0.612 0.639 RESID 32 (E): 1.163 0.155 0.886 0.093 0.362 -0.051 RESID 33 (Q): -0.834 -0.041 0.590 -0.749 0.082 -0.767 RESID 34 (Q): -1.736 -0.181 -0.901 0.861 -1.012 -0.311 RESID 35 (Q): -3.559 -0.147 0.148 0.174 0.024 -0.053 RESID 36 (I): 0.299 -0.057 0.145 0.010 0.719 -0.660 RESID 37 (L): -0.336 0.270 0.190 -0.064 -0.180 -0.044 RESID 38 (I): -0.584 -0.083 -0.586 1.319 0.828 0.346 RESID 39 (R): -1.834 -0.020 0.249 -0.194 -0.240 -0.460 RESID 40 (Q): 0.178 0.101 1.061 0.259 -0.413 0.257 RESID 41 (L): 1.408 0.006 0.020 0.290 -1.016 0.353 RESID 42 (Q): 0.941 0.301 1.485 -0.065 -0.832 0.149 RESID 43 (E): -0.017 0.202 0.851 0.002 -0.183 0.311 RESID 44 (Q): 1.012 0.117 0.615 -0.021 0.129 -0.052 RESID 45 (H): 1.228 -0.027 -0.850 1.330 1.714 1.129 RESID 46 (Y): -1.341 -0.136 -1.382 0.177 -0.767 -0.271 RESID 47 (Q): -0.975 -0.052 0.686 -0.643 -0.336 -0.592 RESID 48 (Q): -0.049 -0.107 -0.496 0.060 0.017 0.349 RESID 49 (Y): -0.602 -0.481 -1.493 0.305 0.639 0.401 RESID 50 (M): -2.925 0.283 1.610 -0.137 -1.540 -0.259 RESID 51 (Q): 0.010 0.130 0.368 -0.009 0.238 -0.355 RESID 52 (Q): -0.486 0.010 0.357 0.194 -0.382 0.169 RESID 53 (L): -0.052 0.021 1.177 0.146 0.674 0.292 RESID 54 (Y): -1.143 0.411 0.073 -2.090 -0.617 -0.550 RESID 55 (Q): -0.211 -0.172 0.681 -0.205 -0.289 -0.041 RESID 56 (V): 0.348 0.235 0.473 -0.502 0.147 0.188 RESID 57 (Q): 1.003 0.069 0.636 0.300 0.146 -0.213 RESID 58 (L): -0.415 0.111 0.960 0.142 0.567 0.187 RESID 59 (A): 0.785 0.311 0.609 -0.633 -0.019 -0.119 RESID 60 (Q): 0.754 0.242 -0.187 -0.716 -0.223 0.432 RESID 61 (Q): 0.543 0.202 -0.511 -0.897 0.044 0.068 RESID 62 (Q): 0.277 0.155 -0.677 -1.607 0.226 -0.415 RESID 63 (A): 2.492 -0.008 0.695 -0.061 0.076 0.317 RESID 64 (A): -0.443 0.059 -0.081 -0.464 -0.509 0.431 RESID 65 (L): 0.349 0.014 0.184 -0.457 0.351 -0.040 RESID 66 (Q): 5.806 0.280 0.049 -1.181 2.230 -0.239 RESID 67 (K): 4.419 -0.062 1.426 0.190 -0.415 -0.078 RESID 68 (Q): 2.640 -0.113 -0.255 0.302 0.490 0.163 DATA CS_STAT_INFO N RMS: 1.727 ppm Count: 65 Average Difference: 0.146 +/- 1.734 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 68 Average Difference: -0.046 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 67 Average Difference: -0.234 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 0.779 ppm Count: 67 Average Difference: 0.012 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 0.779 ppm Count: 66 Average Difference: -0.003 +/- 0.785 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 65 Average Difference: -0.017 +/- 0.392 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.090 0.357 RESID 2 (Q): C 176.144 176.144 177.453 -1.309 RESID 2 (Q): CA 56.209 56.209 58.480 -2.271 RESID 2 (Q): CB 29.459 29.459 28.773 0.686 RESID 3 (Q): N 122.052 122.052 118.094 3.958 RESID 3 (Q): HA 4.323 4.323 4.053 0.270 RESID 3 (Q): C 176.988 176.988 178.111 -1.123 RESID 3 (Q): CA 57.403 57.403 58.505 -1.102 RESID 3 (Q): CB 29.239 29.239 28.361 0.878 RESID 3 (Q): H 8.780 8.780 8.601 0.179 RESID 4 (K): N 121.855 121.855 120.220 1.635 RESID 4 (K): HA 4.004 4.004 4.104 -0.100 RESID 4 (K): C 177.638 177.638 178.613 -0.975 RESID 4 (K): CA 60.239 60.239 58.908 1.331 RESID 4 (K): CB 32.699 32.699 32.157 0.542 RESID 4 (K): H 8.528 8.528 7.576 0.952 RESID 5 (Q): N 116.397 116.397 118.764 -2.367 RESID 5 (Q): HA 3.941 3.941 3.849 0.092 RESID 5 (Q): C 178.761 178.761 178.576 0.185 RESID 5 (Q): CA 59.349 59.349 59.087 0.261 RESID 5 (Q): CB 27.950 27.950 28.633 -0.683 RESID 5 (Q): H 8.223 8.223 7.587 0.636 RESID 6 (Q): N 119.262 119.262 118.564 0.698 RESID 6 (Q): HA 4.128 4.128 4.098 0.030 RESID 6 (Q): C 179.018 179.018 178.325 0.693 RESID 6 (Q): CA 59.089 59.089 58.888 0.201 RESID 6 (Q): CB 28.710 28.710 28.178 0.532 RESID 6 (Q): H 7.848 7.848 7.946 -0.098 RESID 7 (I): N 121.296 121.296 120.832 0.464 RESID 7 (I): HA 3.583 3.583 3.882 -0.299 RESID 7 (I): C 177.833 177.833 178.062 -0.229 RESID 7 (I): CA 65.129 65.129 62.796 2.333 RESID 7 (I): CB 38.206 38.206 37.164 1.042 RESID 7 (I): H 8.095 8.095 7.244 0.851 RESID 8 (M): N 117.603 117.603 119.158 -1.555 RESID 8 (M): HA 3.985 3.985 4.024 -0.039 RESID 8 (M): C 177.355 177.355 178.821 -1.466 RESID 8 (M): CA 59.932 59.932 59.700 0.232 RESID 8 (M): CB 32.721 32.721 32.053 0.668 RESID 8 (M): H 8.672 8.672 8.133 0.539 RESID 9 (A): N 118.774 118.774 121.534 -2.760 RESID 9 (A): HA 4.046 4.046 4.019 0.027 RESID 9 (A): C 180.546 180.546 179.103 1.443 RESID 9 (A): CA 55.385 55.385 55.081 0.304 RESID 9 (A): CB 17.898 17.898 18.085 -0.187 RESID 9 (A): H 7.795 7.795 8.271 -0.476 RESID 10 (A): N 120.854 120.854 121.596 -0.742 RESID 10 (A): HA 4.205 4.205 4.083 0.122 RESID 10 (A): C 181.200 181.200 179.378 1.822 RESID 10 (A): CA 55.012 55.012 54.636 0.376 RESID 10 (A): CB 19.261 19.261 18.538 0.723 RESID 10 (A): H 7.438 7.438 7.672 -0.234 RESID 11 (L): N 120.775 120.775 118.358 2.417 RESID 11 (L): HA 3.748 3.748 3.730 0.018 RESID 11 (L): C 179.041 179.041 179.120 -0.079 RESID 11 (L): CA 58.346 58.346 57.815 0.531 RESID 11 (L): CB 39.977 39.977 41.315 -1.338 RESID 11 (L): H 8.757 8.757 8.477 0.280 RESID 12 (N): N 116.313 116.313 117.344 -1.031 RESID 12 (N): HA 4.564 4.564 4.510 0.054 RESID 12 (N): C 178.900 178.900 177.555 1.345 RESID 12 (N): CA 54.065 54.065 55.701 -1.636 RESID 12 (N): CB 36.993 36.993 38.775 -1.782 RESID 12 (N): H 8.850 8.850 8.307 0.543 RESID 13 (S): N 114.747 114.747 116.218 -1.471 RESID 13 (S): HA 4.370 4.370 4.149 0.221 RESID 13 (S): C 176.515 176.515 176.590 -0.075 RESID 13 (S): CA 61.141 61.141 61.824 -0.683 RESID 13 (S): CB 63.044 63.044 63.080 -0.036 RESID 13 (S): H 7.672 7.672 7.832 -0.160 RESID 14 (Q): N 119.954 119.954 118.756 1.198 RESID 14 (Q): HA 4.218 4.218 4.151 0.067 RESID 14 (Q): C 178.208 178.208 177.208 1.000 RESID 14 (Q): CA 57.749 57.749 58.173 -0.424 RESID 14 (Q): CB 28.700 28.700 28.551 0.149 RESID 14 (Q): H 7.573 7.573 7.776 -0.203 RESID 15 (T): N 107.493 107.493 106.515 0.978 RESID 15 (T): HA 3.899 3.899 4.481 -0.582 RESID 15 (T): C 174.683 174.683 174.903 -0.220 RESID 15 (T): CA 61.551 61.551 59.980 1.571 RESID 15 (T): CB 69.226 69.226 69.718 -0.492 RESID 15 (T): H 7.741 7.741 7.461 0.280 RESID 16 (A): N 124.034 124.034 126.001 -1.967 RESID 16 (A): HA 4.135 4.135 4.029 0.106 RESID 16 (A): C 179.899 179.899 178.824 1.075 RESID 16 (A): CA 56.207 56.207 55.729 0.478 RESID 16 (A): CB 18.724 18.724 18.247 0.478 RESID 16 (A): H 6.873 6.873 7.327 -0.454 RESID 17 (V): N 117.150 117.150 117.660 -0.510 RESID 17 (V): HA 3.714 3.714 3.740 -0.026 RESID 17 (V): C 178.537 178.537 177.298 1.239 RESID 17 (V): CA 66.508 66.508 65.087 1.421 RESID 17 (V): CB 31.693 31.693 31.796 -0.103 RESID 17 (V): H 8.162 8.162 8.419 -0.257 RESID 18 (Q): N 119.489 119.489 119.017 0.472 RESID 18 (Q): HA 4.057 4.057 4.262 -0.205 RESID 18 (Q): C 180.429 180.429 178.709 1.720 RESID 18 (Q): CA 59.699 59.699 58.887 0.812 RESID 18 (Q): CB 29.186 29.186 28.559 0.627 RESID 18 (Q): H 8.451 8.451 7.997 0.454 RESID 19 (F): N 117.940 117.940 119.023 -1.083 RESID 19 (F): HA 4.830 4.830 4.496 0.334 RESID 19 (F): C 177.858 177.858 178.169 -0.311 RESID 19 (F): CA 57.029 57.029 58.611 -1.582 RESID 19 (F): CB 35.905 35.905 38.307 -2.402 RESID 19 (F): H 8.924 8.924 8.786 0.138 RESID 20 (Q): N 120.297 120.297 119.476 0.821 RESID 20 (Q): HA 4.106 4.106 4.033 0.073 RESID 20 (Q): C 178.986 178.986 178.628 0.358 RESID 20 (Q): CA 59.563 59.563 59.539 0.024 RESID 20 (Q): CB 27.895 27.895 28.535 -0.640 RESID 20 (Q): H 8.264 8.264 7.976 0.288 RESID 21 (Q): N 118.595 118.595 119.498 -0.903 RESID 21 (Q): HA 4.082 4.082 4.075 0.007 RESID 21 (Q): C 178.806 178.806 178.583 0.223 RESID 21 (Q): CA 59.170 59.170 59.063 0.107 RESID 21 (Q): CB 28.196 28.196 28.839 -0.643 RESID 21 (Q): H 8.527 8.527 8.399 0.128 RESID 22 (Y): N 119.594 119.594 121.631 -2.037 RESID 22 (Y): HA 4.247 4.247 4.316 -0.069 RESID 22 (Y): C 177.789 177.789 177.391 0.398 RESID 22 (Y): CA 61.712 61.712 59.895 1.817 RESID 22 (Y): CB 38.724 38.724 38.398 0.327 RESID 22 (Y): H 7.843 7.843 7.955 -0.112 RESID 23 (A): N 120.663 120.663 121.237 -0.574 RESID 23 (A): HA 3.857 3.857 3.697 0.160 RESID 23 (A): C 179.319 179.319 178.756 0.563 RESID 23 (A): CA 55.589 55.589 54.879 0.710 RESID 23 (A): CB 18.482 18.482 18.179 0.303 RESID 23 (A): H 8.612 8.612 8.666 -0.054 RESID 24 (A): N 119.002 119.002 120.223 -1.221 RESID 24 (A): HA 3.938 3.938 4.190 -0.252 RESID 24 (A): C 178.987 178.987 178.970 0.017 RESID 24 (A): CA 54.317 54.317 53.932 0.385 RESID 24 (A): CB 17.891 17.891 18.442 -0.551 RESID 24 (A): H 8.168 8.168 7.861 0.307 RESID 25 (Q): N 115.599 115.599 117.284 -1.685 RESID 25 (Q): HA 4.004 4.004 4.100 -0.096 RESID 25 (Q): C 177.818 177.818 178.103 -0.285 RESID 25 (Q): CA 57.454 57.454 58.182 -0.729 RESID 25 (Q): CB 28.455 28.455 29.049 -0.594 RESID 25 (Q): H 7.300 7.300 7.579 -0.279 RESID 26 (Q): N 116.989 116.989 116.391 0.598 RESID 26 (Q): HA 3.704 3.704 3.881 -0.177 RESID 26 (Q): C 175.979 175.979 176.018 -0.039 RESID 26 (Q): CA 56.788 56.788 56.950 -0.162 RESID 26 (Q): CB 29.080 29.080 29.515 -0.434 RESID 26 (Q): H 7.401 7.401 7.352 0.049 RESID 27 (Y): N 114.712 114.712 117.931 -3.219 RESID 27 (Y): HA 5.078 5.078 4.895 0.183 RESID 27 (Y): C 172.931 172.931 173.674 -0.743 RESID 27 (Y): CA 55.167 55.167 54.614 0.553 RESID 27 (Y): CB 39.660 39.660 38.288 1.371 RESID 27 (Y): H 7.675 7.675 8.068 -0.393 RESID 28 (P): HA 4.362 4.362 4.442 -0.080 RESID 28 (P): C 179.333 179.333 178.162 1.171 RESID 28 (P): CA 64.394 64.394 63.931 0.463 RESID 28 (P): CB 31.254 31.254 32.661 -1.407 RESID 29 (G): N 110.091 110.091 112.146 -2.055 RESID 29 (G): C 173.218 173.218 174.547 -1.329 RESID 29 (G): CA 45.912 45.912 45.264 0.648 RESID 29 (G): H 8.826 8.826 8.756 0.070 RESID 30 (N): N 118.603 118.603 121.592 -2.989 RESID 30 (N): HA 4.999 4.999 5.088 -0.089 RESID 30 (N): C 173.977 173.977 174.697 -0.720 RESID 30 (N): CA 51.185 51.185 51.148 0.037 RESID 30 (N): CB 38.426 38.426 38.129 0.297 RESID 30 (N): H 7.293 7.293 7.724 -0.431 RESID 31 (Y): N 125.240 125.240 126.758 -1.518 RESID 31 (Y): HA 3.898 3.898 4.299 -0.401 RESID 31 (Y): C 177.343 177.343 176.932 0.411 RESID 31 (Y): CA 61.811 61.811 62.367 -0.556 RESID 31 (Y): CB 38.357 38.357 38.835 -0.478 RESID 31 (Y): H 8.509 8.509 8.116 0.393 RESID 32 (E): N 118.993 118.993 117.993 1.000 RESID 32 (E): HA 3.900 3.900 3.735 0.165 RESID 32 (E): C 179.549 179.549 178.667 0.882 RESID 32 (E): CA 60.112 60.112 59.978 0.134 RESID 32 (E): CB 29.168 29.168 28.860 0.308 RESID 32 (E): H 8.714 8.714 8.698 0.016 RESID 33 (Q): N 117.037 117.037 117.707 -0.670 RESID 33 (Q): HA 3.733 3.733 3.794 -0.061 RESID 33 (Q): C 179.119 179.119 178.490 0.629 RESID 33 (Q): CA 57.702 57.702 58.405 -0.703 RESID 33 (Q): CB 27.626 27.626 27.663 -0.037 RESID 33 (Q): H 7.536 7.536 8.281 -0.745 RESID 34 (Q): N 117.723 117.723 119.582 -1.859 RESID 34 (Q): HA 3.811 3.811 3.980 -0.169 RESID 34 (Q): C 177.634 177.634 178.568 -0.934 RESID 34 (Q): CA 60.165 60.165 59.328 0.837 RESID 34 (Q): CB 27.501 27.501 28.499 -0.998 RESID 34 (Q): H 7.968 7.968 8.052 -0.084 RESID 35 (Q): N 115.293 115.293 118.632 -3.339 RESID 35 (Q): HA 3.791 3.791 3.941 -0.150 RESID 35 (Q): C 178.757 178.757 178.547 0.210 RESID 35 (Q): CA 58.610 58.610 58.427 0.183 RESID 35 (Q): CB 28.205 28.205 28.189 0.017 RESID 35 (Q): H 7.870 7.870 7.728 0.142 RESID 36 (I): N 120.769 120.769 120.343 0.426 RESID 36 (I): HA 3.564 3.564 3.610 -0.046 RESID 36 (I): C 178.273 178.273 178.141 0.132 RESID 36 (I): CA 65.236 65.236 65.135 0.101 RESID 36 (I): CB 38.373 38.373 37.584 0.789 RESID 36 (I): H 7.503 7.503 7.990 -0.487 RESID 37 (L): N 121.056 121.056 121.136 -0.080 RESID 37 (L): HA 4.309 4.309 4.028 0.281 RESID 37 (L): C 178.348 178.348 178.091 0.257 RESID 37 (L): CA 57.734 57.734 57.692 0.042 RESID 37 (L): CB 41.516 41.516 41.697 -0.181 RESID 37 (L): H 7.678 7.678 7.592 0.086 RESID 38 (I): N 119.334 119.334 119.801 -0.467 RESID 38 (I): HA 3.341 3.341 3.394 -0.053 RESID 38 (I): C 177.371 177.371 177.866 -0.495 RESID 38 (I): CA 67.085 67.085 65.571 1.514 RESID 38 (I): CB 38.349 38.349 37.485 0.864 RESID 38 (I): H 8.702 8.702 8.041 0.661 RESID 39 (R): N 117.798 117.798 119.754 -1.956 RESID 39 (R): HA 4.215 4.215 3.969 0.246 RESID 39 (R): C 179.555 179.555 179.110 0.445 RESID 39 (R): CA 59.459 59.459 60.052 -0.593 RESID 39 (R): CB 29.752 29.752 29.889 -0.137 RESID 39 (R): H 7.739 7.739 8.372 -0.633 RESID 40 (Q): N 119.432 119.432 118.744 0.688 RESID 40 (Q): HA 4.137 4.137 4.051 0.086 RESID 40 (Q): C 179.522 179.522 178.630 0.892 RESID 40 (Q): CA 59.260 59.260 58.930 0.330 RESID 40 (Q): CB 28.358 28.358 28.707 -0.349 RESID 40 (Q): H 7.811 7.811 7.532 0.279 RESID 41 (L): N 121.592 121.592 120.190 1.402 RESID 41 (L): HA 3.687 3.687 3.742 -0.055 RESID 41 (L): C 178.974 178.974 179.050 -0.076 RESID 41 (L): CA 57.963 57.963 57.655 0.308 RESID 41 (L): CB 39.852 39.852 40.886 -1.034 RESID 41 (L): H 8.648 8.648 8.136 0.512 RESID 42 (Q): N 119.054 119.054 118.576 0.478 RESID 42 (Q): HA 4.544 4.544 4.321 0.223 RESID 42 (Q): C 180.176 180.176 178.799 1.377 RESID 42 (Q): CA 59.234 59.234 59.454 -0.220 RESID 42 (Q): CB 27.920 27.920 28.809 -0.889 RESID 42 (Q): H 8.641 8.641 8.594 0.047 RESID 43 (E): N 121.517 121.517 121.255 0.262 RESID 43 (E): HA 4.236 4.236 4.039 0.197 RESID 43 (E): C 179.721 179.721 178.977 0.744 RESID 43 (E): CA 59.667 59.667 59.718 -0.051 RESID 43 (E): CB 29.258 29.258 29.491 -0.233 RESID 43 (E): H 8.111 8.111 7.994 0.117 RESID 44 (Q): N 119.240 119.240 118.003 1.237 RESID 44 (Q): HA 4.116 4.116 4.035 0.081 RESID 44 (Q): C 179.012 179.012 178.412 0.600 RESID 44 (Q): CA 59.149 59.149 59.045 0.104 RESID 44 (Q): CB 28.854 28.854 28.754 0.100 RESID 44 (Q): H 8.372 8.372 8.133 0.239 RESID 45 (H): N 121.705 121.705 120.786 0.919 RESID 45 (H): HA 4.280 4.280 4.293 -0.013 RESID 45 (H): C 176.395 176.395 177.283 -0.888 RESID 45 (H): CA 60.359 60.359 59.115 1.244 RESID 45 (H): CB 32.325 32.325 30.575 1.750 RESID 45 (H): H 9.472 9.472 8.473 0.999 RESID 46 (Y): N 119.039 119.039 120.292 -1.253 RESID 46 (Y): HA 3.849 3.849 4.047 -0.198 RESID 46 (Y): C 176.664 176.664 178.041 -1.377 RESID 46 (Y): CA 62.251 62.251 62.055 0.196 RESID 46 (Y): CB 37.672 37.672 38.399 -0.727 RESID 46 (Y): H 8.253 8.253 8.415 -0.162 RESID 47 (Q): N 116.407 116.407 117.657 -1.250 RESID 47 (Q): HA 3.784 3.784 3.754 0.030 RESID 47 (Q): C 179.048 179.048 178.404 0.644 RESID 47 (Q): CA 58.949 58.949 59.208 -0.259 RESID 47 (Q): CB 28.181 28.181 28.518 -0.337 RESID 47 (Q): H 7.814 7.814 8.286 -0.472 RESID 48 (Q): N 119.803 119.803 119.691 0.112 RESID 48 (Q): HA 3.977 3.977 4.090 -0.113 RESID 48 (Q): C 177.741 177.741 178.263 -0.522 RESID 48 (Q): CA 58.314 58.314 58.227 0.087 RESID 48 (Q): CB 28.328 28.328 28.366 -0.038 RESID 48 (Q): H 8.645 8.645 8.340 0.305 RESID 49 (Y): N 121.342 121.342 121.912 -0.570 RESID 49 (Y): HA 3.640 3.640 4.130 -0.490 RESID 49 (Y): C 176.021 176.021 177.499 -1.478 RESID 49 (Y): CA 62.109 62.109 61.468 0.641 RESID 49 (Y): CB 38.907 38.907 38.250 0.657 RESID 49 (Y): H 9.105 9.105 8.492 0.613 RESID 50 (M): N 115.522 115.522 118.216 -2.694 RESID 50 (M): HA 4.040 4.040 3.711 0.329 RESID 50 (M): C 179.841 179.841 178.306 1.535 RESID 50 (M): CA 56.623 56.623 56.797 -0.174 RESID 50 (M): CB 30.099 30.099 31.668 -1.569 RESID 50 (M): H 8.060 8.060 8.291 -0.231 RESID 51 (Q): N 118.942 118.942 117.979 0.963 RESID 51 (Q): HA 4.065 4.065 3.905 0.160 RESID 51 (Q): C 178.707 178.707 178.667 0.040 RESID 51 (Q): CA 58.941 58.941 59.101 -0.160 RESID 51 (Q): CB 28.489 28.489 28.143 0.346 RESID 51 (Q): H 7.830 7.830 8.108 -0.278 RESID 52 (Q): N 119.210 119.210 119.873 -0.663 RESID 52 (Q): HA 4.057 4.057 4.134 -0.077 RESID 52 (Q): C 178.738 178.738 178.396 0.342 RESID 52 (Q): CA 58.749 58.749 58.008 0.741 RESID 52 (Q): CB 28.403 28.403 28.389 0.014 RESID 52 (Q): H 8.187 8.187 7.786 0.401 RESID 53 (L): N 121.233 121.233 121.591 -0.358 RESID 53 (L): HA 3.841 3.841 3.828 0.013 RESID 53 (L): C 179.191 179.191 178.017 1.174 RESID 53 (L): CA 57.745 57.745 57.778 -0.033 RESID 53 (L): CB 41.866 41.866 41.180 0.686 RESID 53 (L): H 8.441 8.441 8.208 0.233 RESID 54 (Y): N 118.505 118.505 119.243 -0.738 RESID 54 (Y): HA 4.318 4.318 3.891 0.427 RESID 54 (Y): C 177.535 177.535 177.516 0.019 RESID 54 (Y): CA 60.477 60.477 62.331 -1.854 RESID 54 (Y): CB 37.786 37.786 38.368 -0.582 RESID 54 (Y): H 7.819 7.819 8.473 -0.654 RESID 55 (Q): N 117.299 117.299 117.663 -0.364 RESID 55 (Q): HA 3.899 3.899 4.078 -0.179 RESID 55 (Q): C 179.041 179.041 178.539 0.502 RESID 55 (Q): CA 58.709 58.709 58.929 -0.220 RESID 55 (Q): CB 28.215 28.215 28.717 -0.502 RESID 55 (Q): H 7.735 7.735 7.669 0.066 RESID 56 (V): N 120.879 120.879 120.211 0.668 RESID 56 (V): HA 3.792 3.792 3.675 0.117 RESID 56 (V): C 178.262 178.262 178.103 0.159 RESID 56 (V): CA 65.942 65.942 66.362 -0.420 RESID 56 (V): CB 31.879 31.879 31.403 0.476 RESID 56 (V): H 8.014 8.014 7.709 0.305 RESID 57 (Q): N 120.513 120.513 119.447 1.066 RESID 57 (Q): HA 4.060 4.060 4.039 0.021 RESID 57 (Q): C 178.772 178.772 178.377 0.395 RESID 57 (Q): CA 58.616 58.616 58.420 0.196 RESID 57 (Q): CB 27.985 27.985 27.809 0.176 RESID 57 (Q): H 8.103 8.103 8.318 -0.215 RESID 58 (L): N 121.244 121.244 122.025 -0.781 RESID 58 (L): HA 4.005 4.005 4.051 -0.046 RESID 58 (L): C 179.134 179.134 178.384 0.750 RESID 58 (L): CA 57.506 57.506 57.184 0.322 RESID 58 (L): CB 41.803 41.803 41.191 0.612 RESID 58 (L): H 8.176 8.176 8.218 -0.042 RESID 59 (A): N 121.608 121.608 121.252 0.356 RESID 59 (A): HA 4.165 4.165 3.855 0.310 RESID 59 (A): C 180.497 180.497 179.828 0.669 RESID 59 (A): CA 54.582 54.582 55.237 -0.655 RESID 59 (A): CB 18.053 18.053 18.208 -0.155 RESID 59 (A): H 7.833 7.833 7.971 -0.138 RESID 60 (Q): N 118.335 118.335 117.297 1.038 RESID 60 (Q): HA 4.148 4.148 3.962 0.186 RESID 60 (Q): C 178.334 178.334 178.429 -0.095 RESID 60 (Q): CA 57.977 57.977 58.567 -0.590 RESID 60 (Q): CB 28.435 28.435 28.712 -0.277 RESID 60 (Q): H 8.081 8.081 7.938 0.143 RESID 61 (Q): N 120.206 120.206 120.574 -0.368 RESID 61 (Q): HA 4.162 4.162 3.954 0.208 RESID 61 (Q): C 178.002 178.002 178.418 -0.416 RESID 61 (Q): CA 57.905 57.905 59.062 -1.157 RESID 61 (Q): CB 28.579 28.579 28.503 0.076 RESID 61 (Q): H 8.111 8.111 8.181 -0.070 RESID 62 (Q): N 118.980 118.980 118.749 0.231 RESID 62 (Q): HA 4.129 4.129 4.044 0.085 RESID 62 (Q): C 177.624 177.624 178.297 -0.673 RESID 62 (Q): CA 57.636 57.636 58.704 -1.068 RESID 62 (Q): CB 28.636 28.636 28.644 -0.008 RESID 62 (Q): H 8.203 8.203 8.529 -0.326 RESID 63 (A): N 122.712 122.712 121.268 1.444 RESID 63 (A): HA 4.206 4.206 4.066 0.140 RESID 63 (A): C 178.922 178.922 178.624 0.298 RESID 63 (A): CA 53.896 53.896 54.349 -0.453 RESID 63 (A): CB 18.459 18.459 18.427 0.032 RESID 63 (A): H 8.004 8.004 7.858 0.146 RESID 64 (A): N 120.813 120.813 121.121 -0.308 RESID 64 (A): HA 4.232 4.232 4.158 0.074 RESID 64 (A): C 178.732 178.732 178.943 -0.211 RESID 64 (A): CA 53.516 53.516 53.970 -0.454 RESID 64 (A): CB 18.630 18.630 19.151 -0.521 RESID 64 (A): H 7.837 7.837 7.650 0.187 RESID 65 (L): N 119.196 119.196 118.400 0.796 RESID 65 (L): HA 4.257 4.257 4.190 0.067 RESID 65 (L): C 178.038 178.038 177.692 0.346 RESID 65 (L): CA 55.822 55.822 56.186 -0.364 RESID 65 (L): CB 42.264 42.264 41.917 0.347 RESID 65 (L): H 7.765 7.765 7.752 0.013 RESID 66 (Q): N 119.365 119.365 113.405 5.960 RESID 66 (Q): HA 4.275 4.275 3.989 0.286 RESID 66 (Q): C 176.120 176.120 175.875 0.245 RESID 66 (Q): CA 56.067 56.067 57.197 -1.130 RESID 66 (Q): CB 29.132 29.132 26.734 2.398 RESID 66 (Q): H 7.967 7.967 8.200 -0.233 RESID 67 (K): N 121.521 121.521 117.133 4.388 RESID 67 (K): HA 4.309 4.309 4.424 -0.115 RESID 67 (K): C 176.437 176.437 175.236 1.201 RESID 67 (K): CA 56.389 56.389 56.523 -0.134 RESID 67 (K): CB 33.041 33.041 33.662 -0.621 RESID 67 (K): H 8.053 8.053 8.264 -0.211 RESID 68 (Q): N 121.970 121.970 118.145 3.825 RESID 68 (Q): HA 4.339 4.339 4.521 -0.182 RESID 68 (Q): C 175.120 175.120 175.439 -0.319 RESID 68 (Q): CA 56.000 56.000 55.031 0.969 RESID 68 (Q): CB 29.498 29.498 30.969 -1.471 RESID 68 (Q): H 8.314 8.314 7.842 0.472 N HA C CA CB H RESID 3 (Q): 3.958 0.270 -1.123 -1.102 0.878 0.179 RESID 4 (K): 1.635 -0.100 -0.975 1.331 0.542 0.952 RESID 5 (Q): -2.367 0.092 0.185 0.261 -0.683 0.636 RESID 6 (Q): 0.698 0.030 0.693 0.201 0.532 -0.098 RESID 7 (I): 0.464 -0.299 -0.229 2.333 1.042 0.851 RESID 8 (M): -1.555 -0.039 -1.466 0.232 0.668 0.539 RESID 9 (A): -2.760 0.027 1.443 0.304 -0.187 -0.476 RESID 10 (A): -0.742 0.122 1.822 0.376 0.723 -0.234 RESID 11 (L): 2.417 0.018 -0.079 0.531 -1.338 0.280 RESID 12 (N): -1.031 0.054 1.345 -1.636 -1.782 0.543 RESID 13 (S): -1.471 0.221 -0.075 -0.683 -0.036 -0.160 RESID 14 (Q): 1.198 0.067 1.000 -0.424 0.149 -0.203 RESID 15 (T): 0.978 -0.582 -0.220 1.571 -0.492 0.280 RESID 16 (A): -1.967 0.106 1.075 0.478 0.478 -0.454 RESID 17 (V): -0.510 -0.026 1.239 1.421 -0.103 -0.257 RESID 18 (Q): 0.472 -0.205 1.720 0.812 0.627 0.454 RESID 19 (F): -1.083 0.334 -0.311 -1.582 -2.402 0.138 RESID 20 (Q): 0.821 0.073 0.358 0.024 -0.640 0.288 RESID 21 (Q): -0.903 0.007 0.223 0.107 -0.643 0.128 RESID 22 (Y): -2.037 -0.069 0.398 1.817 0.327 -0.112 RESID 23 (A): -0.574 0.160 0.563 0.710 0.303 -0.054 RESID 24 (A): -1.221 -0.252 0.017 0.385 -0.551 0.307 RESID 25 (Q): -1.685 -0.096 -0.285 -0.729 -0.594 -0.279 RESID 26 (Q): 0.598 -0.177 -0.039 -0.162 -0.434 0.049 RESID 27 (Y): -3.219 0.183 -0.743 0.553 1.371 -0.393 RESID 28 (P): ----- -0.080 1.171 0.463 -1.407 ----- RESID 29 (G): -2.055 ----- -1.329 0.648 ----- 0.070 RESID 30 (N): -2.989 -0.089 -0.720 0.037 0.297 -0.431 RESID 31 (Y): -1.518 -0.401 0.411 -0.556 -0.478 0.393 RESID 32 (E): 1.000 0.165 0.882 0.134 0.308 0.016 RESID 33 (Q): -0.670 -0.061 0.629 -0.703 -0.037 -0.745 RESID 34 (Q): -1.859 -0.169 -0.934 0.837 -0.998 -0.084 RESID 35 (Q): -3.339 -0.150 0.210 0.183 0.017 0.142 RESID 36 (I): 0.426 -0.046 0.132 0.101 0.789 -0.487 RESID 37 (L): -0.080 0.281 0.257 0.042 -0.181 0.086 RESID 38 (I): -0.467 -0.053 -0.495 1.514 0.864 0.661 RESID 39 (R): -1.956 0.246 0.445 -0.593 -0.137 -0.633 RESID 40 (Q): 0.688 0.086 0.892 0.330 -0.349 0.279 RESID 41 (L): 1.402 -0.055 -0.076 0.308 -1.034 0.512 RESID 42 (Q): 0.478 0.223 1.377 -0.220 -0.889 0.047 RESID 43 (E): 0.262 0.197 0.744 -0.051 -0.233 0.117 RESID 44 (Q): 1.237 0.081 0.600 0.104 0.100 0.239 RESID 45 (H): 0.919 -0.013 -0.888 1.244 1.750 0.999 RESID 46 (Y): -1.253 -0.198 -1.377 0.196 -0.727 -0.162 RESID 47 (Q): -1.250 0.030 0.644 -0.259 -0.337 -0.472 RESID 48 (Q): 0.112 -0.113 -0.522 0.087 -0.038 0.305 RESID 49 (Y): -0.570 -0.490 -1.478 0.641 0.657 0.613 RESID 50 (M): -2.694 0.329 1.535 -0.174 -1.569 -0.231 RESID 51 (Q): 0.963 0.160 0.040 -0.160 0.346 -0.278 RESID 52 (Q): -0.663 -0.077 0.342 0.741 0.014 0.401 RESID 53 (L): -0.358 0.013 1.174 -0.033 0.686 0.233 RESID 54 (Y): -0.738 0.427 0.019 -1.854 -0.582 -0.654 RESID 55 (Q): -0.364 -0.179 0.502 -0.220 -0.502 0.066 RESID 56 (V): 0.668 0.117 0.159 -0.420 0.476 0.305 RESID 57 (Q): 1.066 0.021 0.395 0.196 0.176 -0.215 RESID 58 (L): -0.781 -0.046 0.750 0.322 0.612 -0.042 RESID 59 (A): 0.356 0.310 0.669 -0.655 -0.155 -0.138 RESID 60 (Q): 1.038 0.186 -0.095 -0.590 -0.277 0.143 RESID 61 (Q): -0.368 0.208 -0.416 -1.157 0.076 -0.070 RESID 62 (Q): 0.231 0.085 -0.673 -1.068 -0.008 -0.326 RESID 63 (A): 1.444 0.140 0.298 -0.453 0.032 0.146 RESID 64 (A): -0.308 0.074 -0.211 -0.454 -0.521 0.187 RESID 65 (L): 0.796 0.067 0.346 -0.364 0.347 0.013 RESID 66 (Q): 5.960 0.286 0.245 -1.130 2.398 -0.233 RESID 67 (K): 4.388 -0.115 1.201 -0.134 -0.621 -0.211 RESID 68 (Q): 3.825 -0.182 -0.319 0.969 -1.471 0.472 DATA CS_STAT_INFO N RMS: 1.766 ppm Count: 65 Average Difference: 0.106 +/- 1.777 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 68 Average Difference: -0.031 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.823 ppm Count: 67 Average Difference: -0.176 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 0.846 ppm Count: 67 Average Difference: -0.040 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 0.815 ppm Count: 66 Average Difference: 0.063 +/- 0.819 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 65 Average Difference: -0.061 +/- 0.384 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.495 -0.048 RESID 2 (Q): C 176.144 176.144 176.723 -0.579 RESID 2 (Q): CA 56.209 56.209 55.521 0.688 RESID 2 (Q): CB 29.459 29.459 29.223 0.236 RESID 3 (Q): N 122.052 122.052 121.445 0.607 RESID 3 (Q): HA 4.323 4.323 4.052 0.271 RESID 3 (Q): C 176.988 176.988 177.474 -0.486 RESID 3 (Q): CA 57.403 57.403 57.892 -0.488 RESID 3 (Q): CB 29.239 29.239 28.029 1.210 RESID 3 (Q): H 8.780 8.780 8.780 -0.000 RESID 4 (K): N 121.855 121.855 119.582 2.273 RESID 4 (K): HA 4.004 4.004 4.116 -0.112 RESID 4 (K): C 177.638 177.638 178.612 -0.974 RESID 4 (K): CA 60.239 60.239 59.063 1.176 RESID 4 (K): CB 32.699 32.699 31.909 0.790 RESID 4 (K): H 8.528 8.528 8.305 0.223 RESID 5 (Q): N 116.397 116.397 117.853 -1.456 RESID 5 (Q): HA 3.941 3.941 3.970 -0.029 RESID 5 (Q): C 178.761 178.761 178.361 0.400 RESID 5 (Q): CA 59.349 59.349 58.890 0.459 RESID 5 (Q): CB 27.950 27.950 27.986 -0.036 RESID 5 (Q): H 8.223 8.223 7.927 0.296 RESID 6 (Q): N 119.262 119.262 118.861 0.401 RESID 6 (Q): HA 4.128 4.128 4.152 -0.024 RESID 6 (Q): C 179.018 179.018 178.401 0.617 RESID 6 (Q): CA 59.089 59.089 58.471 0.618 RESID 6 (Q): CB 28.710 28.710 28.011 0.699 RESID 6 (Q): H 7.848 7.848 7.882 -0.034 RESID 7 (I): N 121.296 121.296 121.665 -0.369 RESID 7 (I): HA 3.583 3.583 3.848 -0.265 RESID 7 (I): C 177.833 177.833 178.132 -0.299 RESID 7 (I): CA 65.129 65.129 63.123 2.006 RESID 7 (I): CB 38.206 38.206 37.257 0.949 RESID 7 (I): H 8.095 8.095 7.414 0.681 RESID 8 (M): N 117.603 117.603 119.170 -1.567 RESID 8 (M): HA 3.985 3.985 4.044 -0.059 RESID 8 (M): C 177.355 177.355 178.794 -1.439 RESID 8 (M): CA 59.932 59.932 59.814 0.118 RESID 8 (M): CB 32.721 32.721 32.174 0.547 RESID 8 (M): H 8.672 8.672 8.501 0.171 RESID 9 (A): N 118.774 118.774 121.248 -2.474 RESID 9 (A): HA 4.046 4.046 4.029 0.017 RESID 9 (A): C 180.546 180.546 179.159 1.387 RESID 9 (A): CA 55.385 55.385 55.061 0.324 RESID 9 (A): CB 17.898 17.898 18.083 -0.185 RESID 9 (A): H 7.795 7.795 8.096 -0.301 RESID 10 (A): N 120.854 120.854 121.667 -0.813 RESID 10 (A): HA 4.205 4.205 4.076 0.129 RESID 10 (A): C 181.200 181.200 179.572 1.628 RESID 10 (A): CA 55.012 55.012 54.848 0.164 RESID 10 (A): CB 19.261 19.261 18.230 1.031 RESID 10 (A): H 7.438 7.438 7.494 -0.056 RESID 11 (L): N 120.775 120.775 118.592 2.183 RESID 11 (L): HA 3.748 3.748 3.682 0.066 RESID 11 (L): C 179.041 179.041 179.151 -0.110 RESID 11 (L): CA 58.346 58.346 58.112 0.234 RESID 11 (L): CB 39.977 39.977 41.204 -1.227 RESID 11 (L): H 8.757 8.757 8.612 0.145 RESID 12 (N): N 116.313 116.313 117.202 -0.889 RESID 12 (N): HA 4.564 4.564 4.588 -0.024 RESID 12 (N): C 178.900 178.900 177.050 1.850 RESID 12 (N): CA 54.065 54.065 55.852 -1.787 RESID 12 (N): CB 36.993 36.993 38.666 -1.673 RESID 12 (N): H 8.850 8.850 8.469 0.381 RESID 13 (S): N 114.747 114.747 116.106 -1.359 RESID 13 (S): HA 4.370 4.370 4.158 0.212 RESID 13 (S): C 176.515 176.515 177.058 -0.543 RESID 13 (S): CA 61.141 61.141 61.288 -0.147 RESID 13 (S): CB 63.044 63.044 63.244 -0.200 RESID 13 (S): H 7.672 7.672 7.876 -0.204 RESID 14 (Q): N 119.954 119.954 118.323 1.631 RESID 14 (Q): HA 4.218 4.218 4.155 0.063 RESID 14 (Q): C 178.208 178.208 177.147 1.061 RESID 14 (Q): CA 57.749 57.749 57.968 -0.219 RESID 14 (Q): CB 28.700 28.700 28.707 -0.007 RESID 14 (Q): H 7.573 7.573 7.862 -0.289 RESID 15 (T): N 107.493 107.493 106.291 1.202 RESID 15 (T): HA 3.899 3.899 4.487 -0.588 RESID 15 (T): C 174.683 174.683 174.732 -0.049 RESID 15 (T): CA 61.551 61.551 59.762 1.789 RESID 15 (T): CB 69.226 69.226 69.720 -0.494 RESID 15 (T): H 7.741 7.741 7.329 0.412 RESID 16 (A): N 124.034 124.034 125.878 -1.844 RESID 16 (A): HA 4.135 4.135 4.078 0.057 RESID 16 (A): C 179.899 179.899 178.630 1.269 RESID 16 (A): CA 56.207 56.207 55.629 0.578 RESID 16 (A): CB 18.724 18.724 18.023 0.701 RESID 16 (A): H 6.873 6.873 7.648 -0.775 RESID 17 (V): N 117.150 117.150 117.704 -0.554 RESID 17 (V): HA 3.714 3.714 3.789 -0.075 RESID 17 (V): C 178.537 178.537 177.228 1.309 RESID 17 (V): CA 66.508 66.508 65.057 1.451 RESID 17 (V): CB 31.693 31.693 31.307 0.386 RESID 17 (V): H 8.162 8.162 8.430 -0.268 RESID 18 (Q): N 119.489 119.489 119.753 -0.264 RESID 18 (Q): HA 4.057 4.057 3.995 0.062 RESID 18 (Q): C 180.429 180.429 178.871 1.558 RESID 18 (Q): CA 59.699 59.699 59.290 0.409 RESID 18 (Q): CB 29.186 29.186 28.371 0.815 RESID 18 (Q): H 8.451 8.451 7.982 0.469 RESID 19 (F): N 117.940 117.940 118.823 -0.883 RESID 19 (F): HA 4.830 4.830 4.458 0.372 RESID 19 (F): C 177.858 177.858 178.196 -0.338 RESID 19 (F): CA 57.029 57.029 58.980 -1.951 RESID 19 (F): CB 35.905 35.905 38.211 -2.306 RESID 19 (F): H 8.924 8.924 8.558 0.366 RESID 20 (Q): N 120.297 120.297 119.456 0.841 RESID 20 (Q): HA 4.106 4.106 4.079 0.027 RESID 20 (Q): C 178.986 178.986 178.797 0.189 RESID 20 (Q): CA 59.563 59.563 59.501 0.062 RESID 20 (Q): CB 27.895 27.895 28.576 -0.681 RESID 20 (Q): H 8.264 8.264 8.085 0.179 RESID 21 (Q): N 118.595 118.595 118.875 -0.280 RESID 21 (Q): HA 4.082 4.082 4.107 -0.025 RESID 21 (Q): C 178.806 178.806 178.636 0.170 RESID 21 (Q): CA 59.170 59.170 58.695 0.475 RESID 21 (Q): CB 28.196 28.196 28.552 -0.356 RESID 21 (Q): H 8.527 8.527 8.539 -0.012 RESID 22 (Y): N 119.594 119.594 121.138 -1.544 RESID 22 (Y): HA 4.247 4.247 4.170 0.077 RESID 22 (Y): C 177.789 177.789 177.036 0.753 RESID 22 (Y): CA 61.712 61.712 60.585 1.127 RESID 22 (Y): CB 38.724 38.724 38.309 0.415 RESID 22 (Y): H 7.843 7.843 7.978 -0.135 RESID 23 (A): N 120.663 120.663 121.543 -0.880 RESID 23 (A): HA 3.857 3.857 3.784 0.073 RESID 23 (A): C 179.319 179.319 178.844 0.475 RESID 23 (A): CA 55.589 55.589 55.059 0.530 RESID 23 (A): CB 18.482 18.482 18.180 0.302 RESID 23 (A): H 8.612 8.612 8.707 -0.095 RESID 24 (A): N 119.002 119.002 120.314 -1.312 RESID 24 (A): HA 3.938 3.938 4.126 -0.188 RESID 24 (A): C 178.987 178.987 179.210 -0.223 RESID 24 (A): CA 54.317 54.317 54.159 0.158 RESID 24 (A): CB 17.891 17.891 18.522 -0.631 RESID 24 (A): H 8.168 8.168 8.043 0.125 RESID 25 (Q): N 115.599 115.599 117.150 -1.551 RESID 25 (Q): HA 4.004 4.004 4.034 -0.030 RESID 25 (Q): C 177.818 177.818 178.391 -0.573 RESID 25 (Q): CA 57.454 57.454 58.156 -0.702 RESID 25 (Q): CB 28.455 28.455 28.916 -0.461 RESID 25 (Q): H 7.300 7.300 7.563 -0.263 RESID 26 (Q): N 116.989 116.989 116.309 0.680 RESID 26 (Q): HA 3.704 3.704 3.884 -0.180 RESID 26 (Q): C 175.979 175.979 175.856 0.123 RESID 26 (Q): CA 56.788 56.788 56.855 -0.067 RESID 26 (Q): CB 29.080 29.080 29.529 -0.449 RESID 26 (Q): H 7.401 7.401 7.502 -0.101 RESID 27 (Y): N 114.712 114.712 117.963 -3.251 RESID 27 (Y): HA 5.078 5.078 4.859 0.219 RESID 27 (Y): C 172.931 172.931 173.618 -0.687 RESID 27 (Y): CA 55.167 55.167 54.799 0.368 RESID 27 (Y): CB 39.660 39.660 38.628 1.032 RESID 27 (Y): H 7.675 7.675 8.063 -0.388 RESID 28 (P): HA 4.362 4.362 4.385 -0.023 RESID 28 (P): C 179.333 179.333 178.158 1.175 RESID 28 (P): CA 64.394 64.394 63.758 0.636 RESID 28 (P): CB 31.254 31.254 32.293 -1.039 RESID 29 (G): N 110.091 110.091 113.004 -2.913 RESID 29 (G): C 173.218 173.218 174.523 -1.305 RESID 29 (G): CA 45.912 45.912 45.793 0.119 RESID 29 (G): H 8.826 8.826 8.798 0.028 RESID 30 (N): N 118.603 118.603 121.093 -2.490 RESID 30 (N): HA 4.999 4.999 4.833 0.166 RESID 30 (N): C 173.977 173.977 174.878 -0.901 RESID 30 (N): CA 51.185 51.185 51.811 -0.626 RESID 30 (N): CB 38.426 38.426 36.960 1.466 RESID 30 (N): H 7.293 7.293 7.604 -0.311 RESID 31 (Y): N 125.240 125.240 126.590 -1.350 RESID 31 (Y): HA 3.898 3.898 4.301 -0.403 RESID 31 (Y): C 177.343 177.343 177.055 0.288 RESID 31 (Y): CA 61.811 61.811 62.265 -0.454 RESID 31 (Y): CB 38.357 38.357 38.834 -0.477 RESID 31 (Y): H 8.509 8.509 7.947 0.562 RESID 32 (E): N 118.993 118.993 118.175 0.818 RESID 32 (E): HA 3.900 3.900 3.762 0.138 RESID 32 (E): C 179.549 179.549 178.732 0.817 RESID 32 (E): CA 60.112 60.112 60.043 0.069 RESID 32 (E): CB 29.168 29.168 28.855 0.313 RESID 32 (E): H 8.714 8.714 8.769 -0.055 RESID 33 (Q): N 117.037 117.037 117.810 -0.773 RESID 33 (Q): HA 3.733 3.733 3.850 -0.117 RESID 33 (Q): C 179.119 179.119 178.484 0.635 RESID 33 (Q): CA 57.702 57.702 58.300 -0.598 RESID 33 (Q): CB 27.626 27.626 27.680 -0.054 RESID 33 (Q): H 7.536 7.536 8.286 -0.750 RESID 34 (Q): N 117.723 117.723 119.961 -2.238 RESID 34 (Q): HA 3.811 3.811 3.962 -0.151 RESID 34 (Q): C 177.634 177.634 178.540 -0.906 RESID 34 (Q): CA 60.165 60.165 59.415 0.750 RESID 34 (Q): CB 27.501 27.501 28.475 -0.974 RESID 34 (Q): H 7.968 7.968 8.354 -0.386 RESID 35 (Q): N 115.293 115.293 118.655 -3.362 RESID 35 (Q): HA 3.791 3.791 3.946 -0.155 RESID 35 (Q): C 178.757 178.757 178.548 0.209 RESID 35 (Q): CA 58.610 58.610 58.377 0.233 RESID 35 (Q): CB 28.205 28.205 28.174 0.031 RESID 35 (Q): H 7.870 7.870 7.891 -0.021 RESID 36 (I): N 120.769 120.769 120.590 0.179 RESID 36 (I): HA 3.564 3.564 3.627 -0.063 RESID 36 (I): C 178.273 178.273 178.123 0.150 RESID 36 (I): CA 65.236 65.236 65.186 0.050 RESID 36 (I): CB 38.373 38.373 37.630 0.743 RESID 36 (I): H 7.503 7.503 7.900 -0.397 RESID 37 (L): N 121.056 121.056 121.531 -0.475 RESID 37 (L): HA 4.309 4.309 4.010 0.299 RESID 37 (L): C 178.348 178.348 178.149 0.199 RESID 37 (L): CA 57.734 57.734 57.875 -0.141 RESID 37 (L): CB 41.516 41.516 41.592 -0.076 RESID 37 (L): H 7.678 7.678 7.952 -0.274 RESID 38 (I): N 119.334 119.334 120.223 -0.889 RESID 38 (I): HA 3.341 3.341 3.364 -0.023 RESID 38 (I): C 177.371 177.371 177.833 -0.462 RESID 38 (I): CA 67.085 67.085 65.887 1.198 RESID 38 (I): CB 38.349 38.349 37.568 0.781 RESID 38 (I): H 8.702 8.702 8.354 0.348 RESID 39 (R): N 117.798 117.798 119.923 -2.125 RESID 39 (R): HA 4.215 4.215 4.182 0.033 RESID 39 (R): C 179.555 179.555 179.221 0.334 RESID 39 (R): CA 59.459 59.459 59.549 -0.090 RESID 39 (R): CB 29.752 29.752 29.937 -0.185 RESID 39 (R): H 7.739 7.739 8.302 -0.563 RESID 40 (Q): N 119.432 119.432 118.555 0.877 RESID 40 (Q): HA 4.137 4.137 4.089 0.048 RESID 40 (Q): C 179.522 179.522 178.530 0.992 RESID 40 (Q): CA 59.260 59.260 58.393 0.867 RESID 40 (Q): CB 28.358 28.358 28.551 -0.193 RESID 40 (Q): H 7.811 7.811 7.724 0.087 RESID 41 (L): N 121.592 121.592 120.444 1.148 RESID 41 (L): HA 3.687 3.687 3.702 -0.015 RESID 41 (L): C 178.974 178.974 178.891 0.083 RESID 41 (L): CA 57.963 57.963 57.629 0.334 RESID 41 (L): CB 39.852 39.852 40.924 -1.072 RESID 41 (L): H 8.648 8.648 8.252 0.396 RESID 42 (Q): N 119.054 119.054 118.454 0.600 RESID 42 (Q): HA 4.544 4.544 4.124 0.420 RESID 42 (Q): C 180.176 180.176 178.648 1.528 RESID 42 (Q): CA 59.234 59.234 59.445 -0.211 RESID 42 (Q): CB 27.920 27.920 28.687 -0.767 RESID 42 (Q): H 8.641 8.641 8.465 0.176 RESID 43 (E): N 121.517 121.517 120.960 0.557 RESID 43 (E): HA 4.236 4.236 4.017 0.219 RESID 43 (E): C 179.721 179.721 178.954 0.767 RESID 43 (E): CA 59.667 59.667 59.644 0.023 RESID 43 (E): CB 29.258 29.258 29.471 -0.213 RESID 43 (E): H 8.111 8.111 7.805 0.306 RESID 44 (Q): N 119.240 119.240 118.231 1.009 RESID 44 (Q): HA 4.116 4.116 4.018 0.098 RESID 44 (Q): C 179.012 179.012 178.395 0.617 RESID 44 (Q): CA 59.149 59.149 59.127 0.022 RESID 44 (Q): CB 28.854 28.854 28.767 0.087 RESID 44 (Q): H 8.372 8.372 7.908 0.464 RESID 45 (H): N 121.705 121.705 120.618 1.087 RESID 45 (H): HA 4.280 4.280 4.274 0.006 RESID 45 (H): C 176.395 176.395 177.317 -0.922 RESID 45 (H): CA 60.359 60.359 59.094 1.264 RESID 45 (H): CB 32.325 32.325 30.537 1.788 RESID 45 (H): H 9.472 9.472 8.462 1.010 RESID 46 (Y): N 119.039 119.039 120.676 -1.637 RESID 46 (Y): HA 3.849 3.849 4.046 -0.197 RESID 46 (Y): C 176.664 176.664 178.045 -1.381 RESID 46 (Y): CA 62.251 62.251 61.964 0.287 RESID 46 (Y): CB 37.672 37.672 38.492 -0.820 RESID 46 (Y): H 8.253 8.253 8.434 -0.181 RESID 47 (Q): N 116.407 116.407 117.363 -0.956 RESID 47 (Q): HA 3.784 3.784 3.915 -0.131 RESID 47 (Q): C 179.048 179.048 178.654 0.394 RESID 47 (Q): CA 58.949 58.949 59.141 -0.192 RESID 47 (Q): CB 28.181 28.181 28.076 0.104 RESID 47 (Q): H 7.814 7.814 8.426 -0.612 RESID 48 (Q): N 119.803 119.803 119.964 -0.161 RESID 48 (Q): HA 3.977 3.977 4.089 -0.112 RESID 48 (Q): C 177.741 177.741 178.253 -0.512 RESID 48 (Q): CA 58.314 58.314 58.287 0.027 RESID 48 (Q): CB 28.328 28.328 28.312 0.016 RESID 48 (Q): H 8.645 8.645 8.376 0.269 RESID 49 (Y): N 121.342 121.342 122.150 -0.808 RESID 49 (Y): HA 3.640 3.640 4.166 -0.526 RESID 49 (Y): C 176.021 176.021 177.535 -1.514 RESID 49 (Y): CA 62.109 62.109 61.320 0.789 RESID 49 (Y): CB 38.907 38.907 38.118 0.789 RESID 49 (Y): H 9.105 9.105 8.655 0.450 RESID 50 (M): N 115.522 115.522 118.282 -2.760 RESID 50 (M): HA 4.040 4.040 3.726 0.314 RESID 50 (M): C 179.841 179.841 178.351 1.490 RESID 50 (M): CA 56.623 56.623 57.105 -0.482 RESID 50 (M): CB 30.099 30.099 31.686 -1.587 RESID 50 (M): H 8.060 8.060 8.332 -0.272 RESID 51 (Q): N 118.942 118.942 117.821 1.121 RESID 51 (Q): HA 4.065 4.065 3.922 0.143 RESID 51 (Q): C 178.707 178.707 178.604 0.103 RESID 51 (Q): CA 58.941 58.941 58.828 0.113 RESID 51 (Q): CB 28.489 28.489 27.983 0.506 RESID 51 (Q): H 7.830 7.830 7.896 -0.066 RESID 52 (Q): N 119.210 119.210 120.246 -1.036 RESID 52 (Q): HA 4.057 4.057 4.237 -0.180 RESID 52 (Q): C 178.738 178.738 178.709 0.029 RESID 52 (Q): CA 58.749 58.749 58.478 0.271 RESID 52 (Q): CB 28.403 28.403 28.792 -0.389 RESID 52 (Q): H 8.187 8.187 7.917 0.270 RESID 53 (L): N 121.233 121.233 121.266 -0.033 RESID 53 (L): HA 3.841 3.841 3.815 0.026 RESID 53 (L): C 179.191 179.191 178.008 1.183 RESID 53 (L): CA 57.745 57.745 57.726 0.019 RESID 53 (L): CB 41.866 41.866 41.195 0.671 RESID 53 (L): H 8.441 8.441 8.248 0.193 RESID 54 (Y): N 118.505 118.505 119.336 -0.831 RESID 54 (Y): HA 4.318 4.318 3.903 0.415 RESID 54 (Y): C 177.535 177.535 177.634 -0.099 RESID 54 (Y): CA 60.477 60.477 62.188 -1.712 RESID 54 (Y): CB 37.786 37.786 38.330 -0.544 RESID 54 (Y): H 7.819 7.819 8.321 -0.502 RESID 55 (Q): N 117.299 117.299 117.817 -0.518 RESID 55 (Q): HA 3.899 3.899 4.096 -0.197 RESID 55 (Q): C 179.041 179.041 178.576 0.465 RESID 55 (Q): CA 58.709 58.709 59.035 -0.326 RESID 55 (Q): CB 28.215 28.215 28.783 -0.568 RESID 55 (Q): H 7.735 7.735 7.704 0.031 RESID 56 (V): N 120.879 120.879 119.483 1.396 RESID 56 (V): HA 3.792 3.792 3.691 0.101 RESID 56 (V): C 178.262 178.262 177.880 0.382 RESID 56 (V): CA 65.942 65.942 66.217 -0.275 RESID 56 (V): CB 31.879 31.879 31.127 0.753 RESID 56 (V): H 8.014 8.014 7.785 0.229 RESID 57 (Q): N 120.513 120.513 120.225 0.288 RESID 57 (Q): HA 4.060 4.060 4.023 0.037 RESID 57 (Q): C 178.772 178.772 178.319 0.453 RESID 57 (Q): CA 58.616 58.616 58.361 0.255 RESID 57 (Q): CB 27.985 27.985 27.667 0.318 RESID 57 (Q): H 8.103 8.103 8.474 -0.371 RESID 58 (L): N 121.244 121.244 121.535 -0.291 RESID 58 (L): HA 4.005 4.005 4.001 0.004 RESID 58 (L): C 179.134 179.134 178.245 0.889 RESID 58 (L): CA 57.506 57.506 57.243 0.263 RESID 58 (L): CB 41.803 41.803 41.331 0.472 RESID 58 (L): H 8.176 8.176 7.877 0.299 RESID 59 (A): N 121.608 121.608 121.427 0.181 RESID 59 (A): HA 4.165 4.165 3.935 0.230 RESID 59 (A): C 180.497 180.497 179.920 0.577 RESID 59 (A): CA 54.582 54.582 55.333 -0.751 RESID 59 (A): CB 18.053 18.053 18.052 0.001 RESID 59 (A): H 7.833 7.833 8.079 -0.245 RESID 60 (Q): N 118.335 118.335 117.761 0.574 RESID 60 (Q): HA 4.148 4.148 3.986 0.162 RESID 60 (Q): C 178.334 178.334 178.735 -0.401 RESID 60 (Q): CA 57.977 57.977 58.495 -0.518 RESID 60 (Q): CB 28.435 28.435 28.324 0.111 RESID 60 (Q): H 8.081 8.081 8.043 0.038 RESID 61 (Q): N 120.206 120.206 119.999 0.207 RESID 61 (Q): HA 4.162 4.162 4.035 0.127 RESID 61 (Q): C 178.002 178.002 178.490 -0.488 RESID 61 (Q): CA 57.905 57.905 58.443 -0.538 RESID 61 (Q): CB 28.579 28.579 28.298 0.281 RESID 61 (Q): H 8.111 8.111 8.012 0.099 RESID 62 (Q): N 118.980 118.980 118.848 0.132 RESID 62 (Q): HA 4.129 4.129 4.005 0.124 RESID 62 (Q): C 177.624 177.624 178.236 -0.612 RESID 62 (Q): CA 57.636 57.636 58.789 -1.153 RESID 62 (Q): CB 28.636 28.636 28.691 -0.055 RESID 62 (Q): H 8.203 8.203 8.574 -0.371 RESID 63 (A): N 122.712 122.712 121.694 1.018 RESID 63 (A): HA 4.206 4.206 4.391 -0.185 RESID 63 (A): C 178.922 178.922 178.780 0.142 RESID 63 (A): CA 53.896 53.896 54.056 -0.160 RESID 63 (A): CB 18.459 18.459 18.457 0.002 RESID 63 (A): H 8.004 8.004 8.006 -0.002 RESID 64 (A): N 120.813 120.813 120.538 0.275 RESID 64 (A): HA 4.232 4.232 4.158 0.074 RESID 64 (A): C 178.732 178.732 178.424 0.308 RESID 64 (A): CA 53.516 53.516 54.173 -0.657 RESID 64 (A): CB 18.630 18.630 19.135 -0.505 RESID 64 (A): H 7.837 7.837 7.729 0.108 RESID 65 (L): N 119.196 119.196 118.923 0.273 RESID 65 (L): HA 4.257 4.257 4.300 -0.043 RESID 65 (L): C 178.038 178.038 177.758 0.280 RESID 65 (L): CA 55.822 55.822 56.151 -0.329 RESID 65 (L): CB 42.264 42.264 41.910 0.354 RESID 65 (L): H 7.765 7.765 7.300 0.465 RESID 66 (Q): N 119.365 119.365 115.245 4.120 RESID 66 (Q): HA 4.275 4.275 3.896 0.379 RESID 66 (Q): C 176.120 176.120 175.717 0.403 RESID 66 (Q): CA 56.067 56.067 57.134 -1.067 RESID 66 (Q): CB 29.132 29.132 26.640 2.491 RESID 66 (Q): H 7.967 7.967 8.445 -0.478 RESID 67 (K): N 121.521 121.521 117.410 4.111 RESID 67 (K): HA 4.309 4.309 4.353 -0.044 RESID 67 (K): C 176.437 176.437 174.842 1.595 RESID 67 (K): CA 56.389 56.389 56.270 0.119 RESID 67 (K): CB 33.041 33.041 33.289 -0.248 RESID 67 (K): H 8.053 8.053 8.119 -0.066 RESID 68 (Q): N 121.970 121.970 119.132 2.838 RESID 68 (Q): HA 4.339 4.339 4.434 -0.095 RESID 68 (Q): C 175.120 175.120 175.864 -0.744 RESID 68 (Q): CA 56.000 56.000 55.718 0.282 RESID 68 (Q): CB 29.498 29.498 29.291 0.207 RESID 68 (Q): H 8.314 8.314 8.079 0.235 N HA C CA CB H RESID 3 (Q): 0.607 0.271 -0.486 -0.488 1.210 -0.000 RESID 4 (K): 2.273 -0.112 -0.974 1.176 0.790 0.223 RESID 5 (Q): -1.456 -0.029 0.400 0.459 -0.036 0.296 RESID 6 (Q): 0.401 -0.024 0.617 0.618 0.699 -0.034 RESID 7 (I): -0.369 -0.265 -0.299 2.006 0.949 0.681 RESID 8 (M): -1.567 -0.059 -1.439 0.118 0.547 0.171 RESID 9 (A): -2.474 0.017 1.387 0.324 -0.185 -0.301 RESID 10 (A): -0.813 0.129 1.628 0.164 1.031 -0.056 RESID 11 (L): 2.183 0.066 -0.110 0.234 -1.227 0.145 RESID 12 (N): -0.889 -0.024 1.850 -1.787 -1.673 0.381 RESID 13 (S): -1.359 0.212 -0.543 -0.147 -0.200 -0.204 RESID 14 (Q): 1.631 0.063 1.061 -0.219 -0.007 -0.289 RESID 15 (T): 1.202 -0.588 -0.049 1.789 -0.494 0.412 RESID 16 (A): -1.844 0.057 1.269 0.578 0.701 -0.775 RESID 17 (V): -0.554 -0.075 1.309 1.451 0.386 -0.268 RESID 18 (Q): -0.264 0.062 1.558 0.409 0.815 0.469 RESID 19 (F): -0.883 0.372 -0.338 -1.951 -2.306 0.366 RESID 20 (Q): 0.841 0.027 0.189 0.062 -0.681 0.179 RESID 21 (Q): -0.280 -0.025 0.170 0.475 -0.356 -0.012 RESID 22 (Y): -1.544 0.077 0.753 1.127 0.415 -0.135 RESID 23 (A): -0.880 0.073 0.475 0.530 0.302 -0.095 RESID 24 (A): -1.312 -0.188 -0.223 0.158 -0.631 0.125 RESID 25 (Q): -1.551 -0.030 -0.573 -0.702 -0.461 -0.263 RESID 26 (Q): 0.680 -0.180 0.123 -0.067 -0.449 -0.101 RESID 27 (Y): -3.251 0.219 -0.687 0.368 1.032 -0.388 RESID 28 (P): ----- -0.023 1.175 0.636 -1.039 ----- RESID 29 (G): -2.913 ----- -1.305 0.119 ----- 0.028 RESID 30 (N): -2.490 0.166 -0.901 -0.626 1.466 -0.311 RESID 31 (Y): -1.350 -0.403 0.288 -0.454 -0.477 0.562 RESID 32 (E): 0.818 0.138 0.817 0.069 0.313 -0.055 RESID 33 (Q): -0.773 -0.117 0.635 -0.598 -0.054 -0.750 RESID 34 (Q): -2.238 -0.151 -0.906 0.750 -0.974 -0.386 RESID 35 (Q): -3.362 -0.155 0.209 0.233 0.031 -0.021 RESID 36 (I): 0.179 -0.063 0.150 0.050 0.743 -0.397 RESID 37 (L): -0.475 0.299 0.199 -0.141 -0.076 -0.274 RESID 38 (I): -0.889 -0.023 -0.462 1.198 0.781 0.348 RESID 39 (R): -2.125 0.033 0.334 -0.090 -0.185 -0.563 RESID 40 (Q): 0.877 0.048 0.992 0.867 -0.193 0.087 RESID 41 (L): 1.148 -0.015 0.083 0.334 -1.072 0.396 RESID 42 (Q): 0.600 0.420 1.528 -0.211 -0.767 0.176 RESID 43 (E): 0.557 0.219 0.767 0.023 -0.213 0.306 RESID 44 (Q): 1.009 0.098 0.617 0.022 0.087 0.464 RESID 45 (H): 1.087 0.006 -0.922 1.264 1.788 1.010 RESID 46 (Y): -1.637 -0.197 -1.381 0.287 -0.820 -0.181 RESID 47 (Q): -0.956 -0.131 0.394 -0.192 0.104 -0.612 RESID 48 (Q): -0.161 -0.112 -0.512 0.027 0.016 0.269 RESID 49 (Y): -0.808 -0.526 -1.514 0.789 0.789 0.450 RESID 50 (M): -2.760 0.314 1.490 -0.482 -1.587 -0.272 RESID 51 (Q): 1.121 0.143 0.103 0.113 0.506 -0.066 RESID 52 (Q): -1.036 -0.180 0.029 0.271 -0.389 0.270 RESID 53 (L): -0.033 0.026 1.183 0.019 0.671 0.193 RESID 54 (Y): -0.831 0.415 -0.099 -1.712 -0.544 -0.502 RESID 55 (Q): -0.518 -0.197 0.465 -0.326 -0.568 0.031 RESID 56 (V): 1.396 0.101 0.382 -0.275 0.753 0.229 RESID 57 (Q): 0.288 0.037 0.453 0.255 0.318 -0.371 RESID 58 (L): -0.291 0.004 0.889 0.263 0.472 0.299 RESID 59 (A): 0.181 0.230 0.577 -0.751 0.001 -0.245 RESID 60 (Q): 0.574 0.162 -0.401 -0.518 0.111 0.038 RESID 61 (Q): 0.207 0.127 -0.488 -0.538 0.281 0.099 RESID 62 (Q): 0.132 0.124 -0.612 -1.153 -0.055 -0.371 RESID 63 (A): 1.018 -0.185 0.142 -0.160 0.002 -0.002 RESID 64 (A): 0.275 0.074 0.308 -0.657 -0.505 0.108 RESID 65 (L): 0.273 -0.043 0.280 -0.329 0.354 0.465 RESID 66 (Q): 4.120 0.379 0.403 -1.067 2.491 -0.478 RESID 67 (K): 4.111 -0.044 1.595 0.119 -0.248 -0.066 RESID 68 (Q): 2.838 -0.095 -0.744 0.282 0.207 0.235 DATA CS_STAT_INFO N RMS: 1.558 ppm Count: 65 Average Difference: 0.220 +/- 1.554 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 68 Average Difference: -0.022 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 67 Average Difference: -0.190 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 0.741 ppm Count: 67 Average Difference: -0.076 +/- 0.742 ppm DATA CS_STAT_INFO CB RMS: 0.803 ppm Count: 66 Average Difference: -0.044 +/- 0.808 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 65 Average Difference: -0.010 +/- 0.353 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.072 0.375 RESID 2 (Q): C 176.144 176.144 176.386 -0.242 RESID 2 (Q): CA 56.209 56.209 56.384 -0.175 RESID 2 (Q): CB 29.459 29.459 27.530 1.929 RESID 3 (Q): N 122.052 122.052 120.081 1.971 RESID 3 (Q): HA 4.323 4.323 3.902 0.421 RESID 3 (Q): C 176.988 176.988 177.816 -0.828 RESID 3 (Q): CA 57.403 57.403 58.588 -1.185 RESID 3 (Q): CB 29.239 29.239 28.445 0.794 RESID 3 (Q): H 8.780 8.780 8.764 0.016 RESID 4 (K): N 121.855 121.855 119.447 2.408 RESID 4 (K): HA 4.004 4.004 4.051 -0.047 RESID 4 (K): C 177.638 177.638 178.677 -1.039 RESID 4 (K): CA 60.239 60.239 59.063 1.175 RESID 4 (K): CB 32.699 32.699 31.886 0.813 RESID 4 (K): H 8.528 8.528 8.250 0.278 RESID 5 (Q): N 116.397 116.397 117.854 -1.457 RESID 5 (Q): HA 3.941 3.941 3.898 0.043 RESID 5 (Q): C 178.761 178.761 178.320 0.441 RESID 5 (Q): CA 59.349 59.349 59.160 0.189 RESID 5 (Q): CB 27.950 27.950 28.542 -0.592 RESID 5 (Q): H 8.223 8.223 8.206 0.017 RESID 6 (Q): N 119.262 119.262 118.758 0.504 RESID 6 (Q): HA 4.128 4.128 4.101 0.027 RESID 6 (Q): C 179.018 179.018 178.377 0.641 RESID 6 (Q): CA 59.089 59.089 58.516 0.574 RESID 6 (Q): CB 28.710 28.710 28.015 0.695 RESID 6 (Q): H 7.848 7.848 7.817 0.031 RESID 7 (I): N 121.296 121.296 121.418 -0.122 RESID 7 (I): HA 3.583 3.583 3.810 -0.227 RESID 7 (I): C 177.833 177.833 178.048 -0.215 RESID 7 (I): CA 65.129 65.129 63.036 2.093 RESID 7 (I): CB 38.206 38.206 37.175 1.032 RESID 7 (I): H 8.095 8.095 7.361 0.734 RESID 8 (M): N 117.603 117.603 118.900 -1.297 RESID 8 (M): HA 3.985 3.985 4.043 -0.058 RESID 8 (M): C 177.355 177.355 178.932 -1.577 RESID 8 (M): CA 59.932 59.932 59.645 0.287 RESID 8 (M): CB 32.721 32.721 32.078 0.643 RESID 8 (M): H 8.672 8.672 8.541 0.131 RESID 9 (A): N 118.774 118.774 121.660 -2.886 RESID 9 (A): HA 4.046 4.046 4.074 -0.028 RESID 9 (A): C 180.546 180.546 179.259 1.287 RESID 9 (A): CA 55.385 55.385 55.044 0.341 RESID 9 (A): CB 17.898 17.898 17.994 -0.096 RESID 9 (A): H 7.795 7.795 8.325 -0.530 RESID 10 (A): N 120.854 120.854 121.661 -0.807 RESID 10 (A): HA 4.205 4.205 4.093 0.112 RESID 10 (A): C 181.200 181.200 179.573 1.627 RESID 10 (A): CA 55.012 55.012 54.788 0.224 RESID 10 (A): CB 19.261 19.261 18.268 0.993 RESID 10 (A): H 7.438 7.438 7.715 -0.277 RESID 11 (L): N 120.775 120.775 118.638 2.137 RESID 11 (L): HA 3.748 3.748 3.747 0.001 RESID 11 (L): C 179.041 179.041 179.191 -0.150 RESID 11 (L): CA 58.346 58.346 57.734 0.612 RESID 11 (L): CB 39.977 39.977 41.275 -1.298 RESID 11 (L): H 8.757 8.757 8.609 0.148 RESID 12 (N): N 116.313 116.313 117.066 -0.753 RESID 12 (N): HA 4.564 4.564 4.447 0.117 RESID 12 (N): C 178.900 178.900 177.189 1.711 RESID 12 (N): CA 54.065 54.065 56.206 -2.141 RESID 12 (N): CB 36.993 36.993 38.427 -1.434 RESID 12 (N): H 8.850 8.850 8.078 0.772 RESID 13 (S): N 114.747 114.747 115.498 -0.751 RESID 13 (S): HA 4.370 4.370 4.156 0.214 RESID 13 (S): C 176.515 176.515 177.062 -0.547 RESID 13 (S): CA 61.141 61.141 61.300 -0.159 RESID 13 (S): CB 63.044 63.044 63.143 -0.099 RESID 13 (S): H 7.672 7.672 7.692 -0.020 RESID 14 (Q): N 119.954 119.954 117.607 2.347 RESID 14 (Q): HA 4.218 4.218 4.184 0.034 RESID 14 (Q): C 178.208 178.208 176.628 1.580 RESID 14 (Q): CA 57.749 57.749 58.014 -0.265 RESID 14 (Q): CB 28.700 28.700 28.692 0.008 RESID 14 (Q): H 7.573 7.573 7.814 -0.241 RESID 15 (T): N 107.493 107.493 107.310 0.183 RESID 15 (T): HA 3.899 3.899 4.446 -0.547 RESID 15 (T): C 174.683 174.683 174.308 0.375 RESID 15 (T): CA 61.551 61.551 60.269 1.282 RESID 15 (T): CB 69.226 69.226 69.096 0.130 RESID 15 (T): H 7.741 7.741 7.149 0.592 RESID 16 (A): N 124.034 124.034 126.266 -2.232 RESID 16 (A): HA 4.135 4.135 4.006 0.129 RESID 16 (A): C 179.899 179.899 178.493 1.406 RESID 16 (A): CA 56.207 56.207 55.658 0.548 RESID 16 (A): CB 18.724 18.724 18.099 0.625 RESID 16 (A): H 6.873 6.873 7.190 -0.317 RESID 17 (V): N 117.150 117.150 118.030 -0.880 RESID 17 (V): HA 3.714 3.714 3.696 0.018 RESID 17 (V): C 178.537 178.537 177.319 1.218 RESID 17 (V): CA 66.508 66.508 65.237 1.271 RESID 17 (V): CB 31.693 31.693 31.590 0.103 RESID 17 (V): H 8.162 8.162 8.405 -0.243 RESID 18 (Q): N 119.489 119.489 119.423 0.066 RESID 18 (Q): HA 4.057 4.057 4.071 -0.014 RESID 18 (Q): C 180.429 180.429 178.774 1.655 RESID 18 (Q): CA 59.699 59.699 59.113 0.586 RESID 18 (Q): CB 29.186 29.186 28.512 0.674 RESID 18 (Q): H 8.451 8.451 7.995 0.456 RESID 19 (F): N 117.940 117.940 118.831 -0.891 RESID 19 (F): HA 4.830 4.830 4.451 0.379 RESID 19 (F): C 177.858 177.858 178.397 -0.539 RESID 19 (F): CA 57.029 57.029 58.606 -1.577 RESID 19 (F): CB 35.905 35.905 38.188 -2.283 RESID 19 (F): H 8.924 8.924 8.754 0.170 RESID 20 (Q): N 120.297 120.297 119.366 0.931 RESID 20 (Q): HA 4.106 4.106 4.058 0.048 RESID 20 (Q): C 178.986 178.986 178.643 0.343 RESID 20 (Q): CA 59.563 59.563 59.560 0.003 RESID 20 (Q): CB 27.895 27.895 28.587 -0.692 RESID 20 (Q): H 8.264 8.264 8.136 0.128 RESID 21 (Q): N 118.595 118.595 119.376 -0.781 RESID 21 (Q): HA 4.082 4.082 4.068 0.014 RESID 21 (Q): C 178.806 178.806 178.645 0.161 RESID 21 (Q): CA 59.170 59.170 59.012 0.158 RESID 21 (Q): CB 28.196 28.196 28.895 -0.699 RESID 21 (Q): H 8.527 8.527 8.283 0.244 RESID 22 (Y): N 119.594 119.594 120.908 -1.314 RESID 22 (Y): HA 4.247 4.247 4.158 0.089 RESID 22 (Y): C 177.789 177.789 177.118 0.671 RESID 22 (Y): CA 61.712 61.712 60.621 1.091 RESID 22 (Y): CB 38.724 38.724 38.349 0.375 RESID 22 (Y): H 7.843 7.843 8.158 -0.315 RESID 23 (A): N 120.663 120.663 121.410 -0.747 RESID 23 (A): HA 3.857 3.857 3.796 0.061 RESID 23 (A): C 179.319 179.319 178.805 0.514 RESID 23 (A): CA 55.589 55.589 55.033 0.556 RESID 23 (A): CB 18.482 18.482 18.192 0.290 RESID 23 (A): H 8.612 8.612 8.477 0.135 RESID 24 (A): N 119.002 119.002 120.262 -1.260 RESID 24 (A): HA 3.938 3.938 4.117 -0.179 RESID 24 (A): C 178.987 178.987 179.169 -0.182 RESID 24 (A): CA 54.317 54.317 54.136 0.181 RESID 24 (A): CB 17.891 17.891 18.466 -0.575 RESID 24 (A): H 8.168 8.168 8.070 0.098 RESID 25 (Q): N 115.599 115.599 116.920 -1.321 RESID 25 (Q): HA 4.004 4.004 4.055 -0.051 RESID 25 (Q): C 177.818 177.818 178.297 -0.479 RESID 25 (Q): CA 57.454 57.454 58.095 -0.641 RESID 25 (Q): CB 28.455 28.455 28.973 -0.518 RESID 25 (Q): H 7.300 7.300 7.601 -0.301 RESID 26 (Q): N 116.989 116.989 116.591 0.398 RESID 26 (Q): HA 3.704 3.704 3.872 -0.168 RESID 26 (Q): C 175.979 175.979 175.981 -0.002 RESID 26 (Q): CA 56.788 56.788 56.847 -0.059 RESID 26 (Q): CB 29.080 29.080 29.512 -0.433 RESID 26 (Q): H 7.401 7.401 7.437 -0.036 RESID 27 (Y): N 114.712 114.712 118.053 -3.341 RESID 27 (Y): HA 5.078 5.078 4.872 0.206 RESID 27 (Y): C 172.931 172.931 173.659 -0.728 RESID 27 (Y): CA 55.167 55.167 54.706 0.461 RESID 27 (Y): CB 39.660 39.660 38.454 1.206 RESID 27 (Y): H 7.675 7.675 8.157 -0.482 RESID 28 (P): HA 4.362 4.362 4.380 -0.018 RESID 28 (P): C 179.333 179.333 178.164 1.169 RESID 28 (P): CA 64.394 64.394 63.736 0.658 RESID 28 (P): CB 31.254 31.254 32.310 -1.056 RESID 29 (G): N 110.091 110.091 112.794 -2.703 RESID 29 (G): C 173.218 173.218 174.529 -1.311 RESID 29 (G): CA 45.912 45.912 45.859 0.053 RESID 29 (G): H 8.826 8.826 8.799 0.027 RESID 30 (N): N 118.603 118.603 122.200 -3.597 RESID 30 (N): HA 4.999 4.999 4.914 0.085 RESID 30 (N): C 173.977 173.977 175.659 -1.682 RESID 30 (N): CA 51.185 51.185 51.590 -0.404 RESID 30 (N): CB 38.426 38.426 37.032 1.394 RESID 30 (N): H 7.293 7.293 7.562 -0.269 RESID 31 (Y): N 125.240 125.240 122.129 3.111 RESID 31 (Y): HA 3.898 3.898 4.186 -0.288 RESID 31 (Y): C 177.343 177.343 176.725 0.618 RESID 31 (Y): CA 61.811 61.811 61.318 0.493 RESID 31 (Y): CB 38.357 38.357 37.412 0.945 RESID 31 (Y): H 8.509 8.509 7.905 0.604 RESID 32 (E): N 118.993 118.993 119.095 -0.102 RESID 32 (E): HA 3.900 3.900 3.796 0.104 RESID 32 (E): C 179.549 179.549 178.882 0.667 RESID 32 (E): CA 60.112 60.112 59.035 1.077 RESID 32 (E): CB 29.168 29.168 27.791 1.377 RESID 32 (E): H 8.714 8.714 7.664 1.050 RESID 33 (Q): N 117.037 117.037 118.798 -1.761 RESID 33 (Q): HA 3.733 3.733 3.818 -0.085 RESID 33 (Q): C 179.119 179.119 178.632 0.487 RESID 33 (Q): CA 57.702 57.702 58.135 -0.433 RESID 33 (Q): CB 27.626 27.626 27.438 0.188 RESID 33 (Q): H 7.536 7.536 7.648 -0.112 RESID 34 (Q): N 117.723 117.723 119.840 -2.117 RESID 34 (Q): HA 3.811 3.811 4.056 -0.245 RESID 34 (Q): C 177.634 177.634 178.628 -0.994 RESID 34 (Q): CA 60.165 60.165 59.472 0.693 RESID 34 (Q): CB 27.501 27.501 28.610 -1.109 RESID 34 (Q): H 7.968 7.968 8.400 -0.432 RESID 35 (Q): N 115.293 115.293 118.795 -3.502 RESID 35 (Q): HA 3.791 3.791 4.140 -0.349 RESID 35 (Q): C 178.757 178.757 178.694 0.063 RESID 35 (Q): CA 58.610 58.610 58.420 0.190 RESID 35 (Q): CB 28.205 28.205 28.450 -0.245 RESID 35 (Q): H 7.870 7.870 8.026 -0.156 RESID 36 (I): N 120.769 120.769 120.619 0.150 RESID 36 (I): HA 3.564 3.564 3.687 -0.123 RESID 36 (I): C 178.273 178.273 178.231 0.042 RESID 36 (I): CA 65.236 65.236 65.210 0.026 RESID 36 (I): CB 38.373 38.373 37.655 0.718 RESID 36 (I): H 7.503 7.503 8.132 -0.629 RESID 37 (L): N 121.056 121.056 121.439 -0.383 RESID 37 (L): HA 4.309 4.309 4.090 0.219 RESID 37 (L): C 178.348 178.348 178.184 0.164 RESID 37 (L): CA 57.734 57.734 57.820 -0.086 RESID 37 (L): CB 41.516 41.516 41.908 -0.393 RESID 37 (L): H 7.678 7.678 7.747 -0.069 RESID 38 (I): N 119.334 119.334 119.505 -0.171 RESID 38 (I): HA 3.341 3.341 3.512 -0.171 RESID 38 (I): C 177.371 177.371 177.718 -0.347 RESID 38 (I): CA 67.085 67.085 65.633 1.452 RESID 38 (I): CB 38.349 38.349 37.792 0.557 RESID 38 (I): H 8.702 8.702 8.258 0.444 RESID 39 (R): N 117.798 117.798 119.725 -1.927 RESID 39 (R): HA 4.215 4.215 4.300 -0.085 RESID 39 (R): C 179.555 179.555 178.497 1.058 RESID 39 (R): CA 59.459 59.459 59.120 0.339 RESID 39 (R): CB 29.752 29.752 29.548 0.204 RESID 39 (R): H 7.739 7.739 8.522 -0.783 RESID 40 (Q): N 119.432 119.432 119.748 -0.316 RESID 40 (Q): HA 4.137 4.137 4.090 0.047 RESID 40 (Q): C 179.522 179.522 178.694 0.828 RESID 40 (Q): CA 59.260 59.260 58.706 0.554 RESID 40 (Q): CB 28.358 28.358 28.613 -0.255 RESID 40 (Q): H 7.811 7.811 7.593 0.218 RESID 41 (L): N 121.592 121.592 120.368 1.224 RESID 41 (L): HA 3.687 3.687 3.851 -0.164 RESID 41 (L): C 178.974 178.974 178.946 0.028 RESID 41 (L): CA 57.963 57.963 57.434 0.529 RESID 41 (L): CB 39.852 39.852 40.841 -0.989 RESID 41 (L): H 8.648 8.648 7.972 0.676 RESID 42 (Q): N 119.054 119.054 119.143 -0.089 RESID 42 (Q): HA 4.544 4.544 4.298 0.246 RESID 42 (Q): C 180.176 180.176 178.702 1.474 RESID 42 (Q): CA 59.234 59.234 59.699 -0.465 RESID 42 (Q): CB 27.920 27.920 28.720 -0.800 RESID 42 (Q): H 8.641 8.641 8.595 0.046 RESID 43 (E): N 121.517 121.517 121.024 0.493 RESID 43 (E): HA 4.236 4.236 4.035 0.201 RESID 43 (E): C 179.721 179.721 179.036 0.685 RESID 43 (E): CA 59.667 59.667 59.667 0.000 RESID 43 (E): CB 29.258 29.258 29.525 -0.267 RESID 43 (E): H 8.111 8.111 7.946 0.165 RESID 44 (Q): N 119.240 119.240 118.170 1.070 RESID 44 (Q): HA 4.116 4.116 4.053 0.063 RESID 44 (Q): C 179.012 179.012 178.422 0.590 RESID 44 (Q): CA 59.149 59.149 59.074 0.075 RESID 44 (Q): CB 28.854 28.854 28.779 0.076 RESID 44 (Q): H 8.372 8.372 8.248 0.124 RESID 45 (H): N 121.705 121.705 120.923 0.782 RESID 45 (H): HA 4.280 4.280 4.294 -0.014 RESID 45 (H): C 176.395 176.395 177.342 -0.947 RESID 45 (H): CA 60.359 60.359 59.147 1.212 RESID 45 (H): CB 32.325 32.325 30.590 1.735 RESID 45 (H): H 9.472 9.472 8.499 0.973 RESID 46 (Y): N 119.039 119.039 120.662 -1.623 RESID 46 (Y): HA 3.849 3.849 4.040 -0.191 RESID 46 (Y): C 176.664 176.664 178.056 -1.392 RESID 46 (Y): CA 62.251 62.251 61.929 0.321 RESID 46 (Y): CB 37.672 37.672 38.533 -0.861 RESID 46 (Y): H 8.253 8.253 8.574 -0.321 RESID 47 (Q): N 116.407 116.407 117.194 -0.787 RESID 47 (Q): HA 3.784 3.784 3.919 -0.135 RESID 47 (Q): C 179.048 179.048 178.569 0.479 RESID 47 (Q): CA 58.949 58.949 59.547 -0.598 RESID 47 (Q): CB 28.181 28.181 28.152 0.029 RESID 47 (Q): H 7.814 7.814 8.694 -0.880 RESID 48 (Q): N 119.803 119.803 119.793 0.010 RESID 48 (Q): HA 3.977 3.977 4.077 -0.100 RESID 48 (Q): C 177.741 177.741 178.228 -0.487 RESID 48 (Q): CA 58.314 58.314 58.343 -0.029 RESID 48 (Q): CB 28.328 28.328 28.274 0.054 RESID 48 (Q): H 8.645 8.645 8.521 0.124 RESID 49 (Y): N 121.342 121.342 121.643 -0.301 RESID 49 (Y): HA 3.640 3.640 4.118 -0.478 RESID 49 (Y): C 176.021 176.021 177.408 -1.387 RESID 49 (Y): CA 62.109 62.109 61.711 0.398 RESID 49 (Y): CB 38.907 38.907 38.092 0.815 RESID 49 (Y): H 9.105 9.105 8.605 0.500 RESID 50 (M): N 115.522 115.522 118.247 -2.725 RESID 50 (M): HA 4.040 4.040 3.714 0.326 RESID 50 (M): C 179.841 179.841 178.196 1.645 RESID 50 (M): CA 56.623 56.623 56.766 -0.143 RESID 50 (M): CB 30.099 30.099 31.715 -1.616 RESID 50 (M): H 8.060 8.060 8.251 -0.191 RESID 51 (Q): N 118.942 118.942 119.030 -0.088 RESID 51 (Q): HA 4.065 4.065 3.911 0.154 RESID 51 (Q): C 178.707 178.707 178.404 0.303 RESID 51 (Q): CA 58.941 58.941 59.175 -0.234 RESID 51 (Q): CB 28.489 28.489 28.352 0.137 RESID 51 (Q): H 7.830 7.830 8.201 -0.371 RESID 52 (Q): N 119.210 119.210 119.541 -0.331 RESID 52 (Q): HA 4.057 4.057 4.065 -0.008 RESID 52 (Q): C 178.738 178.738 178.314 0.424 RESID 52 (Q): CA 58.749 58.749 58.357 0.392 RESID 52 (Q): CB 28.403 28.403 28.881 -0.478 RESID 52 (Q): H 8.187 8.187 8.043 0.144 RESID 53 (L): N 121.233 121.233 121.625 -0.392 RESID 53 (L): HA 3.841 3.841 3.811 0.030 RESID 53 (L): C 179.191 179.191 178.014 1.177 RESID 53 (L): CA 57.745 57.745 57.750 -0.005 RESID 53 (L): CB 41.866 41.866 41.181 0.685 RESID 53 (L): H 8.441 8.441 8.183 0.258 RESID 54 (Y): N 118.505 118.505 119.237 -0.732 RESID 54 (Y): HA 4.318 4.318 3.933 0.385 RESID 54 (Y): C 177.535 177.535 177.564 -0.029 RESID 54 (Y): CA 60.477 60.477 62.526 -2.050 RESID 54 (Y): CB 37.786 37.786 38.516 -0.730 RESID 54 (Y): H 7.819 7.819 8.519 -0.700 RESID 55 (Q): N 117.299 117.299 117.547 -0.248 RESID 55 (Q): HA 3.899 3.899 4.075 -0.176 RESID 55 (Q): C 179.041 179.041 178.215 0.826 RESID 55 (Q): CA 58.709 58.709 58.899 -0.190 RESID 55 (Q): CB 28.215 28.215 28.586 -0.371 RESID 55 (Q): H 7.735 7.735 7.702 0.033 RESID 56 (V): N 120.879 120.879 120.490 0.389 RESID 56 (V): HA 3.792 3.792 3.625 0.167 RESID 56 (V): C 178.262 178.262 177.840 0.422 RESID 56 (V): CA 65.942 65.942 66.485 -0.543 RESID 56 (V): CB 31.879 31.879 31.517 0.362 RESID 56 (V): H 8.014 8.014 7.935 0.079 RESID 57 (Q): N 120.513 120.513 120.160 0.353 RESID 57 (Q): HA 4.060 4.060 3.968 0.092 RESID 57 (Q): C 178.772 178.772 178.302 0.470 RESID 57 (Q): CA 58.616 58.616 58.408 0.207 RESID 57 (Q): CB 27.985 27.985 27.722 0.263 RESID 57 (Q): H 8.103 8.103 8.397 -0.294 RESID 58 (L): N 121.244 121.244 121.192 0.052 RESID 58 (L): HA 4.005 4.005 3.985 0.020 RESID 58 (L): C 179.134 179.134 178.249 0.885 RESID 58 (L): CA 57.506 57.506 57.100 0.406 RESID 58 (L): CB 41.803 41.803 41.243 0.560 RESID 58 (L): H 8.176 8.176 7.777 0.399 RESID 59 (A): N 121.608 121.608 121.443 0.165 RESID 59 (A): HA 4.165 4.165 3.926 0.239 RESID 59 (A): C 180.497 180.497 179.846 0.651 RESID 59 (A): CA 54.582 54.582 55.247 -0.665 RESID 59 (A): CB 18.053 18.053 18.145 -0.092 RESID 59 (A): H 7.833 7.833 8.022 -0.189 RESID 60 (Q): N 118.335 118.335 117.789 0.546 RESID 60 (Q): HA 4.148 4.148 3.910 0.238 RESID 60 (Q): C 178.334 178.334 178.440 -0.106 RESID 60 (Q): CA 57.977 57.977 58.812 -0.835 RESID 60 (Q): CB 28.435 28.435 28.651 -0.216 RESID 60 (Q): H 8.081 8.081 7.844 0.237 RESID 61 (Q): N 120.206 120.206 119.853 0.353 RESID 61 (Q): HA 4.162 4.162 3.954 0.208 RESID 61 (Q): C 178.002 178.002 178.502 -0.500 RESID 61 (Q): CA 57.905 57.905 58.963 -1.058 RESID 61 (Q): CB 28.579 28.579 28.537 0.042 RESID 61 (Q): H 8.111 8.111 8.172 -0.061 RESID 62 (Q): N 118.980 118.980 118.405 0.575 RESID 62 (Q): HA 4.129 4.129 4.077 0.052 RESID 62 (Q): C 177.624 177.624 178.290 -0.666 RESID 62 (Q): CA 57.636 57.636 58.549 -0.913 RESID 62 (Q): CB 28.636 28.636 28.530 0.106 RESID 62 (Q): H 8.203 8.203 8.434 -0.231 RESID 63 (A): N 122.712 122.712 121.647 1.065 RESID 63 (A): HA 4.206 4.206 4.145 0.061 RESID 63 (A): C 178.922 178.922 178.791 0.131 RESID 63 (A): CA 53.896 53.896 54.362 -0.466 RESID 63 (A): CB 18.459 18.459 18.199 0.260 RESID 63 (A): H 8.004 8.004 8.024 -0.020 RESID 64 (A): N 120.813 120.813 121.019 -0.206 RESID 64 (A): HA 4.232 4.232 4.152 0.080 RESID 64 (A): C 178.732 178.732 178.919 -0.187 RESID 64 (A): CA 53.516 53.516 54.099 -0.583 RESID 64 (A): CB 18.630 18.630 19.193 -0.563 RESID 64 (A): H 7.837 7.837 7.619 0.218 RESID 65 (L): N 119.196 119.196 118.161 1.035 RESID 65 (L): HA 4.257 4.257 4.238 0.019 RESID 65 (L): C 178.038 178.038 177.868 0.170 RESID 65 (L): CA 55.822 55.822 56.100 -0.278 RESID 65 (L): CB 42.264 42.264 42.174 0.090 RESID 65 (L): H 7.765 7.765 7.746 0.019 RESID 66 (Q): N 119.365 119.365 114.345 5.020 RESID 66 (Q): HA 4.275 4.275 3.946 0.329 RESID 66 (Q): C 176.120 176.120 176.036 0.084 RESID 66 (Q): CA 56.067 56.067 56.935 -0.868 RESID 66 (Q): CB 29.132 29.132 26.349 2.783 RESID 66 (Q): H 7.967 7.967 8.182 -0.215 RESID 67 (K): N 121.521 121.521 119.036 2.485 RESID 67 (K): HA 4.309 4.309 4.280 0.029 RESID 67 (K): C 176.437 176.437 176.026 0.411 RESID 67 (K): CA 56.389 56.389 55.709 0.680 RESID 67 (K): CB 33.041 33.041 32.790 0.251 RESID 67 (K): H 8.053 8.053 8.050 0.003 RESID 68 (Q): N 121.970 121.970 118.175 3.795 RESID 68 (Q): HA 4.339 4.339 4.004 0.335 RESID 68 (Q): C 175.120 175.120 175.451 -0.331 RESID 68 (Q): CA 56.000 56.000 56.472 -0.472 RESID 68 (Q): CB 29.498 29.498 26.867 2.631 RESID 68 (Q): H 8.314 8.314 8.351 -0.037 N HA C CA CB H RESID 3 (Q): 1.971 0.421 -0.828 -1.185 0.794 0.016 RESID 4 (K): 2.408 -0.047 -1.039 1.175 0.813 0.278 RESID 5 (Q): -1.457 0.043 0.441 0.189 -0.592 0.017 RESID 6 (Q): 0.504 0.027 0.641 0.574 0.695 0.031 RESID 7 (I): -0.122 -0.227 -0.215 2.093 1.032 0.734 RESID 8 (M): -1.297 -0.058 -1.577 0.287 0.643 0.131 RESID 9 (A): -2.886 -0.028 1.287 0.341 -0.096 -0.530 RESID 10 (A): -0.807 0.112 1.627 0.224 0.993 -0.277 RESID 11 (L): 2.137 0.001 -0.150 0.612 -1.298 0.148 RESID 12 (N): -0.753 0.117 1.711 -2.141 -1.434 0.772 RESID 13 (S): -0.751 0.214 -0.547 -0.159 -0.099 -0.020 RESID 14 (Q): 2.347 0.034 1.580 -0.265 0.008 -0.241 RESID 15 (T): 0.183 -0.547 0.375 1.282 0.130 0.592 RESID 16 (A): -2.232 0.129 1.406 0.548 0.625 -0.317 RESID 17 (V): -0.880 0.018 1.218 1.271 0.103 -0.243 RESID 18 (Q): 0.066 -0.014 1.655 0.586 0.674 0.456 RESID 19 (F): -0.891 0.379 -0.539 -1.577 -2.283 0.170 RESID 20 (Q): 0.931 0.048 0.343 0.003 -0.692 0.128 RESID 21 (Q): -0.781 0.014 0.161 0.158 -0.699 0.244 RESID 22 (Y): -1.314 0.089 0.671 1.091 0.375 -0.315 RESID 23 (A): -0.747 0.061 0.514 0.556 0.290 0.135 RESID 24 (A): -1.260 -0.179 -0.182 0.181 -0.575 0.098 RESID 25 (Q): -1.321 -0.051 -0.479 -0.641 -0.518 -0.301 RESID 26 (Q): 0.398 -0.168 -0.002 -0.059 -0.433 -0.036 RESID 27 (Y): -3.341 0.206 -0.728 0.461 1.206 -0.482 RESID 28 (P): ----- -0.018 1.169 0.658 -1.056 ----- RESID 29 (G): -2.703 ----- -1.311 0.053 ----- 0.027 RESID 30 (N): -3.597 0.085 -1.682 -0.404 1.394 -0.269 RESID 31 (Y): 3.111 -0.288 0.618 0.493 0.945 0.604 RESID 32 (E): -0.102 0.104 0.667 1.077 1.377 1.050 RESID 33 (Q): -1.761 -0.085 0.487 -0.433 0.188 -0.112 RESID 34 (Q): -2.117 -0.245 -0.994 0.693 -1.109 -0.432 RESID 35 (Q): -3.502 -0.349 0.063 0.190 -0.245 -0.156 RESID 36 (I): 0.150 -0.123 0.042 0.026 0.718 -0.629 RESID 37 (L): -0.383 0.219 0.164 -0.086 -0.393 -0.069 RESID 38 (I): -0.171 -0.171 -0.347 1.452 0.557 0.444 RESID 39 (R): -1.927 -0.085 1.058 0.339 0.204 -0.783 RESID 40 (Q): -0.316 0.047 0.828 0.554 -0.255 0.218 RESID 41 (L): 1.224 -0.164 0.028 0.529 -0.989 0.676 RESID 42 (Q): -0.089 0.246 1.474 -0.465 -0.800 0.046 RESID 43 (E): 0.493 0.201 0.685 0.000 -0.267 0.165 RESID 44 (Q): 1.070 0.063 0.590 0.075 0.076 0.124 RESID 45 (H): 0.782 -0.014 -0.947 1.212 1.735 0.973 RESID 46 (Y): -1.623 -0.191 -1.392 0.321 -0.861 -0.321 RESID 47 (Q): -0.787 -0.135 0.479 -0.598 0.029 -0.880 RESID 48 (Q): 0.010 -0.100 -0.487 -0.029 0.054 0.124 RESID 49 (Y): -0.301 -0.478 -1.387 0.398 0.815 0.500 RESID 50 (M): -2.725 0.326 1.645 -0.143 -1.616 -0.191 RESID 51 (Q): -0.088 0.154 0.303 -0.234 0.137 -0.371 RESID 52 (Q): -0.331 -0.008 0.424 0.392 -0.478 0.144 RESID 53 (L): -0.392 0.030 1.177 -0.005 0.685 0.258 RESID 54 (Y): -0.732 0.385 -0.029 -2.050 -0.730 -0.700 RESID 55 (Q): -0.248 -0.176 0.826 -0.190 -0.371 0.033 RESID 56 (V): 0.389 0.167 0.422 -0.543 0.362 0.079 RESID 57 (Q): 0.353 0.092 0.470 0.207 0.263 -0.294 RESID 58 (L): 0.052 0.020 0.885 0.406 0.560 0.399 RESID 59 (A): 0.165 0.239 0.651 -0.665 -0.092 -0.189 RESID 60 (Q): 0.546 0.238 -0.106 -0.835 -0.216 0.237 RESID 61 (Q): 0.353 0.208 -0.500 -1.058 0.042 -0.061 RESID 62 (Q): 0.575 0.052 -0.666 -0.913 0.106 -0.231 RESID 63 (A): 1.065 0.061 0.131 -0.466 0.260 -0.020 RESID 64 (A): -0.206 0.080 -0.187 -0.583 -0.563 0.218 RESID 65 (L): 1.035 0.019 0.170 -0.278 0.090 0.019 RESID 66 (Q): 5.020 0.329 0.084 -0.868 2.783 -0.215 RESID 67 (K): 2.485 0.029 0.411 0.680 0.251 0.003 RESID 68 (Q): 3.795 0.335 -0.331 -0.472 2.631 -0.037 DATA CS_STAT_INFO N RMS: 1.650 ppm Count: 65 Average Difference: 0.174 +/- 1.654 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 68 Average Difference: -0.039 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 67 Average Difference: -0.189 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.767 ppm Count: 67 Average Difference: -0.058 +/- 0.771 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 66 Average Difference: -0.118 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 65 Average Difference: -0.024 +/- 0.391 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.495 -0.048 RESID 2 (Q): C 176.144 176.144 176.722 -0.578 RESID 2 (Q): CA 56.209 56.209 55.520 0.689 RESID 2 (Q): CB 29.459 29.459 29.224 0.235 RESID 3 (Q): N 122.052 122.052 121.449 0.603 RESID 3 (Q): HA 4.323 4.323 4.052 0.271 RESID 3 (Q): C 176.988 176.988 177.476 -0.488 RESID 3 (Q): CA 57.403 57.403 57.893 -0.490 RESID 3 (Q): CB 29.239 29.239 28.028 1.211 RESID 3 (Q): H 8.780 8.780 8.780 -0.000 RESID 4 (K): N 121.855 121.855 119.578 2.277 RESID 4 (K): HA 4.004 4.004 4.116 -0.112 RESID 4 (K): C 177.638 177.638 178.613 -0.975 RESID 4 (K): CA 60.239 60.239 59.063 1.176 RESID 4 (K): CB 32.699 32.699 31.909 0.790 RESID 4 (K): H 8.528 8.528 8.304 0.224 RESID 5 (Q): N 116.397 116.397 117.853 -1.456 RESID 5 (Q): HA 3.941 3.941 3.970 -0.029 RESID 5 (Q): C 178.761 178.761 178.362 0.399 RESID 5 (Q): CA 59.349 59.349 58.890 0.459 RESID 5 (Q): CB 27.950 27.950 27.984 -0.034 RESID 5 (Q): H 8.223 8.223 7.925 0.298 RESID 6 (Q): N 119.262 119.262 118.862 0.400 RESID 6 (Q): HA 4.128 4.128 4.152 -0.024 RESID 6 (Q): C 179.018 179.018 178.399 0.619 RESID 6 (Q): CA 59.089 59.089 58.470 0.619 RESID 6 (Q): CB 28.710 28.710 28.009 0.701 RESID 6 (Q): H 7.848 7.848 7.887 -0.039 RESID 7 (I): N 121.296 121.296 121.666 -0.370 RESID 7 (I): HA 3.583 3.583 3.848 -0.265 RESID 7 (I): C 177.833 177.833 178.131 -0.298 RESID 7 (I): CA 65.129 65.129 63.123 2.006 RESID 7 (I): CB 38.206 38.206 37.256 0.950 RESID 7 (I): H 8.095 8.095 7.413 0.682 RESID 8 (M): N 117.603 117.603 119.170 -1.567 RESID 8 (M): HA 3.985 3.985 4.044 -0.059 RESID 8 (M): C 177.355 177.355 178.794 -1.439 RESID 8 (M): CA 59.932 59.932 59.814 0.118 RESID 8 (M): CB 32.721 32.721 32.174 0.547 RESID 8 (M): H 8.672 8.672 8.500 0.172 RESID 9 (A): N 118.774 118.774 121.247 -2.473 RESID 9 (A): HA 4.046 4.046 4.028 0.018 RESID 9 (A): C 180.546 180.546 179.160 1.386 RESID 9 (A): CA 55.385 55.385 55.061 0.324 RESID 9 (A): CB 17.898 17.898 18.083 -0.185 RESID 9 (A): H 7.795 7.795 8.095 -0.300 RESID 10 (A): N 120.854 120.854 121.665 -0.811 RESID 10 (A): HA 4.205 4.205 4.076 0.129 RESID 10 (A): C 181.200 181.200 179.572 1.628 RESID 10 (A): CA 55.012 55.012 54.848 0.164 RESID 10 (A): CB 19.261 19.261 18.230 1.031 RESID 10 (A): H 7.438 7.438 7.495 -0.057 RESID 11 (L): N 120.775 120.775 118.597 2.178 RESID 11 (L): HA 3.748 3.748 3.681 0.067 RESID 11 (L): C 179.041 179.041 179.151 -0.110 RESID 11 (L): CA 58.346 58.346 58.115 0.231 RESID 11 (L): CB 39.977 39.977 41.204 -1.227 RESID 11 (L): H 8.757 8.757 8.611 0.146 RESID 12 (N): N 116.313 116.313 117.198 -0.885 RESID 12 (N): HA 4.564 4.564 4.587 -0.023 RESID 12 (N): C 178.900 178.900 177.049 1.851 RESID 12 (N): CA 54.065 54.065 55.852 -1.787 RESID 12 (N): CB 36.993 36.993 38.664 -1.671 RESID 12 (N): H 8.850 8.850 8.467 0.383 RESID 13 (S): N 114.747 114.747 116.101 -1.354 RESID 13 (S): HA 4.370 4.370 4.157 0.213 RESID 13 (S): C 176.515 176.515 177.058 -0.543 RESID 13 (S): CA 61.141 61.141 61.286 -0.145 RESID 13 (S): CB 63.044 63.044 63.245 -0.201 RESID 13 (S): H 7.672 7.672 7.876 -0.204 RESID 14 (Q): N 119.954 119.954 118.321 1.633 RESID 14 (Q): HA 4.218 4.218 4.155 0.063 RESID 14 (Q): C 178.208 178.208 177.148 1.060 RESID 14 (Q): CA 57.749 57.749 57.969 -0.220 RESID 14 (Q): CB 28.700 28.700 28.707 -0.007 RESID 14 (Q): H 7.573 7.573 7.863 -0.290 RESID 15 (T): N 107.493 107.493 106.290 1.203 RESID 15 (T): HA 3.899 3.899 4.487 -0.588 RESID 15 (T): C 174.683 174.683 174.735 -0.052 RESID 15 (T): CA 61.551 61.551 59.767 1.784 RESID 15 (T): CB 69.226 69.226 69.722 -0.496 RESID 15 (T): H 7.741 7.741 7.329 0.412 RESID 16 (A): N 124.034 124.034 125.879 -1.845 RESID 16 (A): HA 4.135 4.135 4.078 0.057 RESID 16 (A): C 179.899 179.899 178.631 1.268 RESID 16 (A): CA 56.207 56.207 55.630 0.577 RESID 16 (A): CB 18.724 18.724 18.023 0.701 RESID 16 (A): H 6.873 6.873 7.647 -0.774 RESID 17 (V): N 117.150 117.150 117.703 -0.553 RESID 17 (V): HA 3.714 3.714 3.789 -0.075 RESID 17 (V): C 178.537 178.537 177.228 1.309 RESID 17 (V): CA 66.508 66.508 65.056 1.452 RESID 17 (V): CB 31.693 31.693 31.307 0.386 RESID 17 (V): H 8.162 8.162 8.430 -0.268 RESID 18 (Q): N 119.489 119.489 119.756 -0.267 RESID 18 (Q): HA 4.057 4.057 3.994 0.063 RESID 18 (Q): C 180.429 180.429 178.871 1.558 RESID 18 (Q): CA 59.699 59.699 59.290 0.409 RESID 18 (Q): CB 29.186 29.186 28.369 0.817 RESID 18 (Q): H 8.451 8.451 7.981 0.470 RESID 19 (F): N 117.940 117.940 118.819 -0.879 RESID 19 (F): HA 4.830 4.830 4.457 0.373 RESID 19 (F): C 177.858 177.858 178.198 -0.340 RESID 19 (F): CA 57.029 57.029 58.980 -1.952 RESID 19 (F): CB 35.905 35.905 38.209 -2.304 RESID 19 (F): H 8.924 8.924 8.558 0.366 RESID 20 (Q): N 120.297 120.297 119.454 0.843 RESID 20 (Q): HA 4.106 4.106 4.078 0.028 RESID 20 (Q): C 178.986 178.986 178.797 0.189 RESID 20 (Q): CA 59.563 59.563 59.500 0.063 RESID 20 (Q): CB 27.895 27.895 28.575 -0.680 RESID 20 (Q): H 8.264 8.264 8.087 0.177 RESID 21 (Q): N 118.595 118.595 118.871 -0.276 RESID 21 (Q): HA 4.082 4.082 4.108 -0.026 RESID 21 (Q): C 178.806 178.806 178.637 0.169 RESID 21 (Q): CA 59.170 59.170 58.695 0.475 RESID 21 (Q): CB 28.196 28.196 28.552 -0.356 RESID 21 (Q): H 8.527 8.527 8.539 -0.012 RESID 22 (Y): N 119.594 119.594 121.135 -1.541 RESID 22 (Y): HA 4.247 4.247 4.170 0.077 RESID 22 (Y): C 177.789 177.789 177.035 0.754 RESID 22 (Y): CA 61.712 61.712 60.578 1.134 RESID 22 (Y): CB 38.724 38.724 38.309 0.416 RESID 22 (Y): H 7.843 7.843 7.977 -0.134 RESID 23 (A): N 120.663 120.663 121.551 -0.888 RESID 23 (A): HA 3.857 3.857 3.784 0.073 RESID 23 (A): C 179.319 179.319 178.844 0.475 RESID 23 (A): CA 55.589 55.589 55.060 0.529 RESID 23 (A): CB 18.482 18.482 18.179 0.303 RESID 23 (A): H 8.612 8.612 8.708 -0.096 RESID 24 (A): N 119.002 119.002 120.307 -1.305 RESID 24 (A): HA 3.938 3.938 4.127 -0.189 RESID 24 (A): C 178.987 178.987 179.208 -0.221 RESID 24 (A): CA 54.317 54.317 54.158 0.159 RESID 24 (A): CB 17.891 17.891 18.522 -0.631 RESID 24 (A): H 8.168 8.168 8.042 0.126 RESID 25 (Q): N 115.599 115.599 117.148 -1.549 RESID 25 (Q): HA 4.004 4.004 4.035 -0.031 RESID 25 (Q): C 177.818 177.818 178.390 -0.572 RESID 25 (Q): CA 57.454 57.454 58.155 -0.701 RESID 25 (Q): CB 28.455 28.455 28.917 -0.462 RESID 25 (Q): H 7.300 7.300 7.562 -0.262 RESID 26 (Q): N 116.989 116.989 116.308 0.681 RESID 26 (Q): HA 3.704 3.704 3.885 -0.180 RESID 26 (Q): C 175.979 175.979 175.855 0.124 RESID 26 (Q): CA 56.788 56.788 56.854 -0.066 RESID 26 (Q): CB 29.080 29.080 29.531 -0.451 RESID 26 (Q): H 7.401 7.401 7.501 -0.100 RESID 27 (Y): N 114.712 114.712 117.967 -3.255 RESID 27 (Y): HA 5.078 5.078 4.859 0.219 RESID 27 (Y): C 172.931 172.931 173.618 -0.687 RESID 27 (Y): CA 55.167 55.167 54.799 0.368 RESID 27 (Y): CB 39.660 39.660 38.631 1.029 RESID 27 (Y): H 7.675 7.675 8.062 -0.387 RESID 28 (P): HA 4.362 4.362 4.386 -0.024 RESID 28 (P): C 179.333 179.333 178.159 1.174 RESID 28 (P): CA 64.394 64.394 63.755 0.639 RESID 28 (P): CB 31.254 31.254 32.293 -1.039 RESID 29 (G): N 110.091 110.091 113.007 -2.916 RESID 29 (G): C 173.218 173.218 174.522 -1.304 RESID 29 (G): CA 45.912 45.912 45.795 0.117 RESID 29 (G): H 8.826 8.826 8.799 0.027 RESID 30 (N): N 118.603 118.603 121.096 -2.493 RESID 30 (N): HA 4.999 4.999 4.834 0.165 RESID 30 (N): C 173.977 173.977 174.876 -0.899 RESID 30 (N): CA 51.185 51.185 51.809 -0.624 RESID 30 (N): CB 38.426 38.426 36.963 1.463 RESID 30 (N): H 7.293 7.293 7.604 -0.311 RESID 31 (Y): N 125.240 125.240 126.593 -1.353 RESID 31 (Y): HA 3.898 3.898 4.301 -0.403 RESID 31 (Y): C 177.343 177.343 177.053 0.290 RESID 31 (Y): CA 61.811 61.811 62.262 -0.451 RESID 31 (Y): CB 38.357 38.357 38.834 -0.477 RESID 31 (Y): H 8.509 8.509 7.947 0.562 RESID 32 (E): N 118.993 118.993 118.178 0.815 RESID 32 (E): HA 3.900 3.900 3.762 0.138 RESID 32 (E): C 179.549 179.549 178.731 0.818 RESID 32 (E): CA 60.112 60.112 60.042 0.070 RESID 32 (E): CB 29.168 29.168 28.854 0.314 RESID 32 (E): H 8.714 8.714 8.770 -0.056 RESID 33 (Q): N 117.037 117.037 117.809 -0.772 RESID 33 (Q): HA 3.733 3.733 3.850 -0.117 RESID 33 (Q): C 179.119 179.119 178.483 0.636 RESID 33 (Q): CA 57.702 57.702 58.299 -0.597 RESID 33 (Q): CB 27.626 27.626 27.681 -0.055 RESID 33 (Q): H 7.536 7.536 8.286 -0.750 RESID 34 (Q): N 117.723 117.723 119.966 -2.243 RESID 34 (Q): HA 3.811 3.811 3.963 -0.152 RESID 34 (Q): C 177.634 177.634 178.538 -0.904 RESID 34 (Q): CA 60.165 60.165 59.418 0.747 RESID 34 (Q): CB 27.501 27.501 28.477 -0.976 RESID 34 (Q): H 7.968 7.968 8.355 -0.387 RESID 35 (Q): N 115.293 115.293 118.658 -3.365 RESID 35 (Q): HA 3.791 3.791 3.946 -0.155 RESID 35 (Q): C 178.757 178.757 178.548 0.209 RESID 35 (Q): CA 58.610 58.610 58.377 0.233 RESID 35 (Q): CB 28.205 28.205 28.174 0.031 RESID 35 (Q): H 7.870 7.870 7.892 -0.022 RESID 36 (I): N 120.769 120.769 120.594 0.175 RESID 36 (I): HA 3.564 3.564 3.627 -0.063 RESID 36 (I): C 178.273 178.273 178.123 0.150 RESID 36 (I): CA 65.236 65.236 65.188 0.048 RESID 36 (I): CB 38.373 38.373 37.632 0.741 RESID 36 (I): H 7.503 7.503 7.901 -0.398 RESID 37 (L): N 121.056 121.056 121.532 -0.476 RESID 37 (L): HA 4.309 4.309 4.011 0.298 RESID 37 (L): C 178.348 178.348 178.149 0.199 RESID 37 (L): CA 57.734 57.734 57.871 -0.137 RESID 37 (L): CB 41.516 41.516 41.593 -0.077 RESID 37 (L): H 7.678 7.678 7.953 -0.275 RESID 38 (I): N 119.334 119.334 120.231 -0.897 RESID 38 (I): HA 3.341 3.341 3.364 -0.023 RESID 38 (I): C 177.371 177.371 177.832 -0.461 RESID 38 (I): CA 67.085 67.085 65.887 1.198 RESID 38 (I): CB 38.349 38.349 37.568 0.781 RESID 38 (I): H 8.702 8.702 8.356 0.346 RESID 39 (R): N 117.798 117.798 119.929 -2.131 RESID 39 (R): HA 4.215 4.215 4.182 0.033 RESID 39 (R): C 179.555 179.555 179.221 0.334 RESID 39 (R): CA 59.459 59.459 59.551 -0.092 RESID 39 (R): CB 29.752 29.752 29.938 -0.186 RESID 39 (R): H 7.739 7.739 8.305 -0.566 RESID 40 (Q): N 119.432 119.432 118.552 0.880 RESID 40 (Q): HA 4.137 4.137 4.089 0.048 RESID 40 (Q): C 179.522 179.522 178.530 0.992 RESID 40 (Q): CA 59.260 59.260 58.391 0.869 RESID 40 (Q): CB 28.358 28.358 28.552 -0.194 RESID 40 (Q): H 7.811 7.811 7.724 0.087 RESID 41 (L): N 121.592 121.592 120.450 1.142 RESID 41 (L): HA 3.687 3.687 3.702 -0.015 RESID 41 (L): C 178.974 178.974 178.889 0.085 RESID 41 (L): CA 57.963 57.963 57.631 0.332 RESID 41 (L): CB 39.852 39.852 40.923 -1.071 RESID 41 (L): H 8.648 8.648 8.253 0.395 RESID 42 (Q): N 119.054 119.054 118.451 0.603 RESID 42 (Q): HA 4.544 4.544 4.123 0.420 RESID 42 (Q): C 180.176 180.176 178.650 1.526 RESID 42 (Q): CA 59.234 59.234 59.445 -0.211 RESID 42 (Q): CB 27.920 27.920 28.687 -0.767 RESID 42 (Q): H 8.641 8.641 8.465 0.176 RESID 43 (E): N 121.517 121.517 120.956 0.561 RESID 43 (E): HA 4.236 4.236 4.017 0.219 RESID 43 (E): C 179.721 179.721 178.955 0.766 RESID 43 (E): CA 59.667 59.667 59.643 0.024 RESID 43 (E): CB 29.258 29.258 29.471 -0.213 RESID 43 (E): H 8.111 8.111 7.804 0.307 RESID 44 (Q): N 119.240 119.240 118.231 1.009 RESID 44 (Q): HA 4.116 4.116 4.018 0.098 RESID 44 (Q): C 179.012 179.012 178.395 0.617 RESID 44 (Q): CA 59.149 59.149 59.127 0.022 RESID 44 (Q): CB 28.854 28.854 28.767 0.087 RESID 44 (Q): H 8.372 8.372 7.908 0.464 RESID 45 (H): N 121.705 121.705 120.616 1.089 RESID 45 (H): HA 4.280 4.280 4.274 0.006 RESID 45 (H): C 176.395 176.395 177.317 -0.922 RESID 45 (H): CA 60.359 60.359 59.093 1.266 RESID 45 (H): CB 32.325 32.325 30.538 1.787 RESID 45 (H): H 9.472 9.472 8.463 1.009 RESID 46 (Y): N 119.039 119.039 120.680 -1.641 RESID 46 (Y): HA 3.849 3.849 4.046 -0.197 RESID 46 (Y): C 176.664 176.664 178.043 -1.379 RESID 46 (Y): CA 62.251 62.251 61.964 0.287 RESID 46 (Y): CB 37.672 37.672 38.492 -0.820 RESID 46 (Y): H 8.253 8.253 8.434 -0.181 RESID 47 (Q): N 116.407 116.407 117.361 -0.954 RESID 47 (Q): HA 3.784 3.784 3.915 -0.131 RESID 47 (Q): C 179.048 179.048 178.654 0.394 RESID 47 (Q): CA 58.949 58.949 59.141 -0.192 RESID 47 (Q): CB 28.181 28.181 28.077 0.104 RESID 47 (Q): H 7.814 7.814 8.423 -0.609 RESID 48 (Q): N 119.803 119.803 119.962 -0.159 RESID 48 (Q): HA 3.977 3.977 4.089 -0.112 RESID 48 (Q): C 177.741 177.741 178.253 -0.512 RESID 48 (Q): CA 58.314 58.314 58.286 0.028 RESID 48 (Q): CB 28.328 28.328 28.313 0.015 RESID 48 (Q): H 8.645 8.645 8.376 0.269 RESID 49 (Y): N 121.342 121.342 122.154 -0.812 RESID 49 (Y): HA 3.640 3.640 4.166 -0.526 RESID 49 (Y): C 176.021 176.021 177.534 -1.513 RESID 49 (Y): CA 62.109 62.109 61.325 0.784 RESID 49 (Y): CB 38.907 38.907 38.118 0.789 RESID 49 (Y): H 9.105 9.105 8.655 0.450 RESID 50 (M): N 115.522 115.522 118.274 -2.752 RESID 50 (M): HA 4.040 4.040 3.727 0.313 RESID 50 (M): C 179.841 179.841 178.350 1.491 RESID 50 (M): CA 56.623 56.623 57.102 -0.479 RESID 50 (M): CB 30.099 30.099 31.687 -1.588 RESID 50 (M): H 8.060 8.060 8.329 -0.269 RESID 51 (Q): N 118.942 118.942 117.825 1.117 RESID 51 (Q): HA 4.065 4.065 3.921 0.144 RESID 51 (Q): C 178.707 178.707 178.605 0.102 RESID 51 (Q): CA 58.941 58.941 58.831 0.110 RESID 51 (Q): CB 28.489 28.489 27.980 0.509 RESID 51 (Q): H 7.830 7.830 7.896 -0.066 RESID 52 (Q): N 119.210 119.210 120.241 -1.031 RESID 52 (Q): HA 4.057 4.057 4.237 -0.180 RESID 52 (Q): C 178.738 178.738 178.710 0.028 RESID 52 (Q): CA 58.749 58.749 58.480 0.269 RESID 52 (Q): CB 28.403 28.403 28.791 -0.388 RESID 52 (Q): H 8.187 8.187 7.916 0.271 RESID 53 (L): N 121.233 121.233 121.260 -0.027 RESID 53 (L): HA 3.841 3.841 3.815 0.026 RESID 53 (L): C 179.191 179.191 178.008 1.183 RESID 53 (L): CA 57.745 57.745 57.722 0.023 RESID 53 (L): CB 41.866 41.866 41.196 0.670 RESID 53 (L): H 8.441 8.441 8.248 0.193 RESID 54 (Y): N 118.505 118.505 119.341 -0.836 RESID 54 (Y): HA 4.318 4.318 3.903 0.415 RESID 54 (Y): C 177.535 177.535 177.634 -0.099 RESID 54 (Y): CA 60.477 60.477 62.187 -1.710 RESID 54 (Y): CB 37.786 37.786 38.329 -0.543 RESID 54 (Y): H 7.819 7.819 8.323 -0.504 RESID 55 (Q): N 117.299 117.299 117.818 -0.519 RESID 55 (Q): HA 3.899 3.899 4.095 -0.196 RESID 55 (Q): C 179.041 179.041 178.577 0.464 RESID 55 (Q): CA 58.709 58.709 59.036 -0.327 RESID 55 (Q): CB 28.215 28.215 28.782 -0.567 RESID 55 (Q): H 7.735 7.735 7.704 0.031 RESID 56 (V): N 120.879 120.879 119.479 1.400 RESID 56 (V): HA 3.792 3.792 3.691 0.101 RESID 56 (V): C 178.262 178.262 177.880 0.382 RESID 56 (V): CA 65.942 65.942 66.218 -0.276 RESID 56 (V): CB 31.879 31.879 31.128 0.751 RESID 56 (V): H 8.014 8.014 7.784 0.230 RESID 57 (Q): N 120.513 120.513 120.225 0.288 RESID 57 (Q): HA 4.060 4.060 4.023 0.037 RESID 57 (Q): C 178.772 178.772 178.319 0.453 RESID 57 (Q): CA 58.616 58.616 58.361 0.255 RESID 57 (Q): CB 27.985 27.985 27.666 0.320 RESID 57 (Q): H 8.103 8.103 8.472 -0.369 RESID 58 (L): N 121.244 121.244 121.533 -0.289 RESID 58 (L): HA 4.005 4.005 4.000 0.005 RESID 58 (L): C 179.134 179.134 178.247 0.887 RESID 58 (L): CA 57.506 57.506 57.248 0.258 RESID 58 (L): CB 41.803 41.803 41.331 0.472 RESID 58 (L): H 8.176 8.176 7.876 0.300 RESID 59 (A): N 121.608 121.608 121.423 0.185 RESID 59 (A): HA 4.165 4.165 3.934 0.231 RESID 59 (A): C 180.497 180.497 179.920 0.577 RESID 59 (A): CA 54.582 54.582 55.333 -0.751 RESID 59 (A): CB 18.053 18.053 18.051 0.002 RESID 59 (A): H 7.833 7.833 8.076 -0.243 RESID 60 (Q): N 118.335 118.335 117.759 0.576 RESID 60 (Q): HA 4.148 4.148 3.986 0.162 RESID 60 (Q): C 178.334 178.334 178.735 -0.401 RESID 60 (Q): CA 57.977 57.977 58.496 -0.519 RESID 60 (Q): CB 28.435 28.435 28.323 0.112 RESID 60 (Q): H 8.081 8.081 8.043 0.038 RESID 61 (Q): N 120.206 120.206 119.996 0.210 RESID 61 (Q): HA 4.162 4.162 4.035 0.127 RESID 61 (Q): C 178.002 178.002 178.491 -0.489 RESID 61 (Q): CA 57.905 57.905 58.443 -0.538 RESID 61 (Q): CB 28.579 28.579 28.298 0.281 RESID 61 (Q): H 8.111 8.111 8.010 0.101 RESID 62 (Q): N 118.980 118.980 118.848 0.132 RESID 62 (Q): HA 4.129 4.129 4.005 0.124 RESID 62 (Q): C 177.624 177.624 178.236 -0.612 RESID 62 (Q): CA 57.636 57.636 58.788 -1.152 RESID 62 (Q): CB 28.636 28.636 28.692 -0.056 RESID 62 (Q): H 8.203 8.203 8.574 -0.371 RESID 63 (A): N 122.712 122.712 121.700 1.012 RESID 63 (A): HA 4.206 4.206 4.390 -0.184 RESID 63 (A): C 178.922 178.922 178.780 0.142 RESID 63 (A): CA 53.896 53.896 54.058 -0.162 RESID 63 (A): CB 18.459 18.459 18.457 0.002 RESID 63 (A): H 8.004 8.004 8.008 -0.004 RESID 64 (A): N 120.813 120.813 120.528 0.285 RESID 64 (A): HA 4.232 4.232 4.158 0.074 RESID 64 (A): C 178.732 178.732 178.423 0.309 RESID 64 (A): CA 53.516 53.516 54.169 -0.653 RESID 64 (A): CB 18.630 18.630 19.135 -0.505 RESID 64 (A): H 7.837 7.837 7.730 0.107 RESID 65 (L): N 119.196 119.196 118.936 0.260 RESID 65 (L): HA 4.257 4.257 4.300 -0.043 RESID 65 (L): C 178.038 178.038 177.762 0.276 RESID 65 (L): CA 55.822 55.822 56.153 -0.331 RESID 65 (L): CB 42.264 42.264 41.910 0.354 RESID 65 (L): H 7.765 7.765 7.302 0.463 RESID 66 (Q): N 119.365 119.365 115.238 4.127 RESID 66 (Q): HA 4.275 4.275 3.896 0.379 RESID 66 (Q): C 176.120 176.120 175.719 0.401 RESID 66 (Q): CA 56.067 56.067 57.135 -1.068 RESID 66 (Q): CB 29.132 29.132 26.641 2.491 RESID 66 (Q): H 7.967 7.967 8.448 -0.481 RESID 67 (K): N 121.521 121.521 117.409 4.112 RESID 67 (K): HA 4.309 4.309 4.353 -0.044 RESID 67 (K): C 176.437 176.437 174.843 1.594 RESID 67 (K): CA 56.389 56.389 56.271 0.118 RESID 67 (K): CB 33.041 33.041 33.289 -0.248 RESID 67 (K): H 8.053 8.053 8.119 -0.066 RESID 68 (Q): N 121.970 121.970 119.133 2.837 RESID 68 (Q): HA 4.339 4.339 4.434 -0.095 RESID 68 (Q): C 175.120 175.120 175.864 -0.744 RESID 68 (Q): CA 56.000 56.000 55.718 0.282 RESID 68 (Q): CB 29.498 29.498 29.291 0.207 RESID 68 (Q): H 8.314 8.314 8.079 0.235 N HA C CA CB H RESID 3 (Q): 0.603 0.271 -0.488 -0.490 1.211 -0.000 RESID 4 (K): 2.277 -0.112 -0.975 1.176 0.790 0.224 RESID 5 (Q): -1.456 -0.029 0.399 0.459 -0.034 0.298 RESID 6 (Q): 0.400 -0.024 0.619 0.619 0.701 -0.039 RESID 7 (I): -0.370 -0.265 -0.298 2.006 0.950 0.682 RESID 8 (M): -1.567 -0.059 -1.439 0.118 0.547 0.172 RESID 9 (A): -2.473 0.018 1.386 0.324 -0.185 -0.300 RESID 10 (A): -0.811 0.129 1.628 0.164 1.031 -0.057 RESID 11 (L): 2.178 0.067 -0.110 0.231 -1.227 0.146 RESID 12 (N): -0.885 -0.023 1.851 -1.787 -1.671 0.383 RESID 13 (S): -1.354 0.213 -0.543 -0.145 -0.201 -0.204 RESID 14 (Q): 1.633 0.063 1.060 -0.220 -0.007 -0.290 RESID 15 (T): 1.203 -0.588 -0.052 1.784 -0.496 0.412 RESID 16 (A): -1.845 0.057 1.268 0.577 0.701 -0.774 RESID 17 (V): -0.553 -0.075 1.309 1.452 0.386 -0.268 RESID 18 (Q): -0.267 0.063 1.558 0.409 0.817 0.470 RESID 19 (F): -0.879 0.373 -0.340 -1.952 -2.304 0.366 RESID 20 (Q): 0.843 0.028 0.189 0.063 -0.680 0.177 RESID 21 (Q): -0.276 -0.026 0.169 0.475 -0.356 -0.012 RESID 22 (Y): -1.541 0.077 0.754 1.134 0.416 -0.134 RESID 23 (A): -0.888 0.073 0.475 0.529 0.303 -0.096 RESID 24 (A): -1.305 -0.189 -0.221 0.159 -0.631 0.126 RESID 25 (Q): -1.549 -0.031 -0.572 -0.701 -0.462 -0.262 RESID 26 (Q): 0.681 -0.180 0.124 -0.066 -0.451 -0.100 RESID 27 (Y): -3.255 0.219 -0.687 0.368 1.029 -0.387 RESID 28 (P): ----- -0.024 1.174 0.639 -1.039 ----- RESID 29 (G): -2.916 ----- -1.304 0.117 ----- 0.027 RESID 30 (N): -2.493 0.165 -0.899 -0.624 1.463 -0.311 RESID 31 (Y): -1.353 -0.403 0.290 -0.451 -0.477 0.562 RESID 32 (E): 0.815 0.138 0.818 0.070 0.314 -0.056 RESID 33 (Q): -0.772 -0.117 0.636 -0.597 -0.055 -0.750 RESID 34 (Q): -2.243 -0.152 -0.904 0.747 -0.976 -0.387 RESID 35 (Q): -3.365 -0.155 0.209 0.233 0.031 -0.022 RESID 36 (I): 0.175 -0.063 0.150 0.048 0.741 -0.398 RESID 37 (L): -0.476 0.298 0.199 -0.137 -0.077 -0.275 RESID 38 (I): -0.897 -0.023 -0.461 1.198 0.781 0.346 RESID 39 (R): -2.131 0.033 0.334 -0.092 -0.186 -0.566 RESID 40 (Q): 0.880 0.048 0.992 0.869 -0.194 0.087 RESID 41 (L): 1.142 -0.015 0.085 0.332 -1.071 0.395 RESID 42 (Q): 0.603 0.420 1.526 -0.211 -0.767 0.176 RESID 43 (E): 0.561 0.219 0.766 0.024 -0.213 0.307 RESID 44 (Q): 1.009 0.098 0.617 0.022 0.087 0.464 RESID 45 (H): 1.089 0.006 -0.922 1.266 1.787 1.009 RESID 46 (Y): -1.641 -0.197 -1.379 0.287 -0.820 -0.181 RESID 47 (Q): -0.954 -0.131 0.394 -0.192 0.104 -0.609 RESID 48 (Q): -0.159 -0.112 -0.512 0.028 0.015 0.269 RESID 49 (Y): -0.812 -0.526 -1.513 0.784 0.789 0.450 RESID 50 (M): -2.752 0.313 1.491 -0.479 -1.588 -0.269 RESID 51 (Q): 1.117 0.144 0.102 0.110 0.509 -0.066 RESID 52 (Q): -1.031 -0.180 0.028 0.269 -0.388 0.271 RESID 53 (L): -0.027 0.026 1.183 0.023 0.670 0.193 RESID 54 (Y): -0.836 0.415 -0.099 -1.710 -0.543 -0.504 RESID 55 (Q): -0.519 -0.196 0.464 -0.327 -0.567 0.031 RESID 56 (V): 1.400 0.101 0.382 -0.276 0.751 0.230 RESID 57 (Q): 0.288 0.037 0.453 0.255 0.320 -0.369 RESID 58 (L): -0.289 0.005 0.887 0.258 0.472 0.300 RESID 59 (A): 0.185 0.231 0.577 -0.751 0.002 -0.243 RESID 60 (Q): 0.576 0.162 -0.401 -0.519 0.112 0.038 RESID 61 (Q): 0.210 0.127 -0.489 -0.538 0.281 0.101 RESID 62 (Q): 0.132 0.124 -0.612 -1.152 -0.056 -0.371 RESID 63 (A): 1.012 -0.184 0.142 -0.162 0.002 -0.004 RESID 64 (A): 0.285 0.074 0.309 -0.653 -0.505 0.107 RESID 65 (L): 0.260 -0.043 0.276 -0.331 0.354 0.463 RESID 66 (Q): 4.127 0.379 0.401 -1.068 2.491 -0.481 RESID 67 (K): 4.112 -0.044 1.594 0.118 -0.248 -0.066 RESID 68 (Q): 2.837 -0.095 -0.744 0.282 0.207 0.235 DATA CS_STAT_INFO N RMS: 1.559 ppm Count: 65 Average Difference: 0.220 +/- 1.555 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 68 Average Difference: -0.022 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 67 Average Difference: -0.190 +/- 0.820 ppm DATA CS_STAT_INFO CA RMS: 0.740 ppm Count: 67 Average Difference: -0.076 +/- 0.742 ppm DATA CS_STAT_INFO CB RMS: 0.803 ppm Count: 66 Average Difference: -0.044 +/- 0.808 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 65 Average Difference: -0.010 +/- 0.353 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.073 0.374 RESID 2 (Q): C 176.144 176.144 176.385 -0.241 RESID 2 (Q): CA 56.209 56.209 56.385 -0.176 RESID 2 (Q): CB 29.459 29.459 27.528 1.931 RESID 3 (Q): N 122.052 122.052 120.077 1.975 RESID 3 (Q): HA 4.323 4.323 3.902 0.421 RESID 3 (Q): C 176.988 176.988 177.815 -0.827 RESID 3 (Q): CA 57.403 57.403 58.585 -1.182 RESID 3 (Q): CB 29.239 29.239 28.445 0.794 RESID 3 (Q): H 8.780 8.780 8.764 0.016 RESID 4 (K): N 121.855 121.855 119.447 2.408 RESID 4 (K): HA 4.004 4.004 4.052 -0.048 RESID 4 (K): C 177.638 177.638 178.674 -1.036 RESID 4 (K): CA 60.239 60.239 59.060 1.179 RESID 4 (K): CB 32.699 32.699 31.886 0.813 RESID 4 (K): H 8.528 8.528 8.251 0.277 RESID 5 (Q): N 116.397 116.397 117.859 -1.462 RESID 5 (Q): HA 3.941 3.941 3.898 0.043 RESID 5 (Q): C 178.761 178.761 178.320 0.441 RESID 5 (Q): CA 59.349 59.349 59.163 0.186 RESID 5 (Q): CB 27.950 27.950 28.540 -0.590 RESID 5 (Q): H 8.223 8.223 8.203 0.020 RESID 6 (Q): N 119.262 119.262 118.766 0.496 RESID 6 (Q): HA 4.128 4.128 4.101 0.027 RESID 6 (Q): C 179.018 179.018 178.376 0.642 RESID 6 (Q): CA 59.089 59.089 58.516 0.573 RESID 6 (Q): CB 28.710 28.710 28.013 0.697 RESID 6 (Q): H 7.848 7.848 7.819 0.029 RESID 7 (I): N 121.296 121.296 121.414 -0.118 RESID 7 (I): HA 3.583 3.583 3.810 -0.227 RESID 7 (I): C 177.833 177.833 178.049 -0.216 RESID 7 (I): CA 65.129 65.129 63.039 2.090 RESID 7 (I): CB 38.206 38.206 37.174 1.032 RESID 7 (I): H 8.095 8.095 7.361 0.734 RESID 8 (M): N 117.603 117.603 118.894 -1.291 RESID 8 (M): HA 3.985 3.985 4.044 -0.059 RESID 8 (M): C 177.355 177.355 178.933 -1.578 RESID 8 (M): CA 59.932 59.932 59.642 0.290 RESID 8 (M): CB 32.721 32.721 32.080 0.641 RESID 8 (M): H 8.672 8.672 8.542 0.130 RESID 9 (A): N 118.774 118.774 121.663 -2.889 RESID 9 (A): HA 4.046 4.046 4.075 -0.029 RESID 9 (A): C 180.546 180.546 179.259 1.287 RESID 9 (A): CA 55.385 55.385 55.043 0.342 RESID 9 (A): CB 17.898 17.898 17.995 -0.097 RESID 9 (A): H 7.795 7.795 8.326 -0.531 RESID 10 (A): N 120.854 120.854 121.670 -0.816 RESID 10 (A): HA 4.205 4.205 4.092 0.113 RESID 10 (A): C 181.200 181.200 179.572 1.628 RESID 10 (A): CA 55.012 55.012 54.789 0.223 RESID 10 (A): CB 19.261 19.261 18.267 0.994 RESID 10 (A): H 7.438 7.438 7.716 -0.278 RESID 11 (L): N 120.775 120.775 118.644 2.131 RESID 11 (L): HA 3.748 3.748 3.746 0.002 RESID 11 (L): C 179.041 179.041 179.195 -0.154 RESID 11 (L): CA 58.346 58.346 57.739 0.607 RESID 11 (L): CB 39.977 39.977 41.274 -1.297 RESID 11 (L): H 8.757 8.757 8.608 0.149 RESID 12 (N): N 116.313 116.313 117.054 -0.741 RESID 12 (N): HA 4.564 4.564 4.446 0.118 RESID 12 (N): C 178.900 178.900 177.186 1.714 RESID 12 (N): CA 54.065 54.065 56.205 -2.140 RESID 12 (N): CB 36.993 36.993 38.425 -1.432 RESID 12 (N): H 8.850 8.850 8.076 0.774 RESID 13 (S): N 114.747 114.747 115.490 -0.743 RESID 13 (S): HA 4.370 4.370 4.157 0.213 RESID 13 (S): C 176.515 176.515 177.063 -0.548 RESID 13 (S): CA 61.141 61.141 61.297 -0.156 RESID 13 (S): CB 63.044 63.044 63.144 -0.100 RESID 13 (S): H 7.672 7.672 7.690 -0.018 RESID 14 (Q): N 119.954 119.954 117.600 2.354 RESID 14 (Q): HA 4.218 4.218 4.185 0.033 RESID 14 (Q): C 178.208 178.208 176.631 1.577 RESID 14 (Q): CA 57.749 57.749 58.013 -0.264 RESID 14 (Q): CB 28.700 28.700 28.692 0.008 RESID 14 (Q): H 7.573 7.573 7.815 -0.242 RESID 15 (T): N 107.493 107.493 107.315 0.178 RESID 15 (T): HA 3.899 3.899 4.446 -0.547 RESID 15 (T): C 174.683 174.683 174.314 0.369 RESID 15 (T): CA 61.551 61.551 60.277 1.274 RESID 15 (T): CB 69.226 69.226 69.103 0.123 RESID 15 (T): H 7.741 7.741 7.150 0.591 RESID 16 (A): N 124.034 124.034 126.268 -2.234 RESID 16 (A): HA 4.135 4.135 4.006 0.129 RESID 16 (A): C 179.899 179.899 178.494 1.405 RESID 16 (A): CA 56.207 56.207 55.658 0.549 RESID 16 (A): CB 18.724 18.724 18.096 0.628 RESID 16 (A): H 6.873 6.873 7.189 -0.316 RESID 17 (V): N 117.150 117.150 118.027 -0.877 RESID 17 (V): HA 3.714 3.714 3.696 0.018 RESID 17 (V): C 178.537 178.537 177.318 1.219 RESID 17 (V): CA 66.508 66.508 65.235 1.273 RESID 17 (V): CB 31.693 31.693 31.590 0.103 RESID 17 (V): H 8.162 8.162 8.404 -0.242 RESID 18 (Q): N 119.489 119.489 119.422 0.067 RESID 18 (Q): HA 4.057 4.057 4.071 -0.014 RESID 18 (Q): C 180.429 180.429 178.774 1.655 RESID 18 (Q): CA 59.699 59.699 59.112 0.587 RESID 18 (Q): CB 29.186 29.186 28.513 0.673 RESID 18 (Q): H 8.451 8.451 7.996 0.455 RESID 19 (F): N 117.940 117.940 118.834 -0.894 RESID 19 (F): HA 4.830 4.830 4.451 0.379 RESID 19 (F): C 177.858 177.858 178.397 -0.539 RESID 19 (F): CA 57.029 57.029 58.606 -1.577 RESID 19 (F): CB 35.905 35.905 38.187 -2.282 RESID 19 (F): H 8.924 8.924 8.753 0.171 RESID 20 (Q): N 120.297 120.297 119.368 0.929 RESID 20 (Q): HA 4.106 4.106 4.058 0.048 RESID 20 (Q): C 178.986 178.986 178.643 0.343 RESID 20 (Q): CA 59.563 59.563 59.560 0.003 RESID 20 (Q): CB 27.895 27.895 28.587 -0.692 RESID 20 (Q): H 8.264 8.264 8.134 0.130 RESID 21 (Q): N 118.595 118.595 119.378 -0.783 RESID 21 (Q): HA 4.082 4.082 4.068 0.014 RESID 21 (Q): C 178.806 178.806 178.645 0.161 RESID 21 (Q): CA 59.170 59.170 59.013 0.157 RESID 21 (Q): CB 28.196 28.196 28.895 -0.699 RESID 21 (Q): H 8.527 8.527 8.287 0.240 RESID 22 (Y): N 119.594 119.594 120.907 -1.313 RESID 22 (Y): HA 4.247 4.247 4.158 0.089 RESID 22 (Y): C 177.789 177.789 177.114 0.675 RESID 22 (Y): CA 61.712 61.712 60.615 1.097 RESID 22 (Y): CB 38.724 38.724 38.349 0.374 RESID 22 (Y): H 7.843 7.843 8.161 -0.318 RESID 23 (A): N 120.663 120.663 121.417 -0.754 RESID 23 (A): HA 3.857 3.857 3.796 0.061 RESID 23 (A): C 179.319 179.319 178.805 0.514 RESID 23 (A): CA 55.589 55.589 55.034 0.555 RESID 23 (A): CB 18.482 18.482 18.193 0.289 RESID 23 (A): H 8.612 8.612 8.477 0.135 RESID 24 (A): N 119.002 119.002 120.261 -1.259 RESID 24 (A): HA 3.938 3.938 4.118 -0.180 RESID 24 (A): C 178.987 178.987 179.166 -0.179 RESID 24 (A): CA 54.317 54.317 54.134 0.183 RESID 24 (A): CB 17.891 17.891 18.467 -0.576 RESID 24 (A): H 8.168 8.168 8.070 0.098 RESID 25 (Q): N 115.599 115.599 116.918 -1.319 RESID 25 (Q): HA 4.004 4.004 4.055 -0.051 RESID 25 (Q): C 177.818 177.818 178.298 -0.480 RESID 25 (Q): CA 57.454 57.454 58.095 -0.641 RESID 25 (Q): CB 28.455 28.455 28.974 -0.519 RESID 25 (Q): H 7.300 7.300 7.602 -0.302 RESID 26 (Q): N 116.989 116.989 116.592 0.397 RESID 26 (Q): HA 3.704 3.704 3.872 -0.168 RESID 26 (Q): C 175.979 175.979 175.982 -0.003 RESID 26 (Q): CA 56.788 56.788 56.847 -0.060 RESID 26 (Q): CB 29.080 29.080 29.512 -0.432 RESID 26 (Q): H 7.401 7.401 7.438 -0.037 RESID 27 (Y): N 114.712 114.712 118.050 -3.338 RESID 27 (Y): HA 5.078 5.078 4.872 0.206 RESID 27 (Y): C 172.931 172.931 173.660 -0.729 RESID 27 (Y): CA 55.167 55.167 54.705 0.462 RESID 27 (Y): CB 39.660 39.660 38.453 1.207 RESID 27 (Y): H 7.675 7.675 8.157 -0.482 RESID 28 (P): HA 4.362 4.362 4.380 -0.018 RESID 28 (P): C 179.333 179.333 178.164 1.169 RESID 28 (P): CA 64.394 64.394 63.737 0.657 RESID 28 (P): CB 31.254 31.254 32.311 -1.057 RESID 29 (G): N 110.091 110.091 112.790 -2.699 RESID 29 (G): C 173.218 173.218 174.529 -1.311 RESID 29 (G): CA 45.912 45.912 45.859 0.053 RESID 29 (G): H 8.826 8.826 8.799 0.027 RESID 30 (N): N 118.603 118.603 122.200 -3.597 RESID 30 (N): HA 4.999 4.999 4.913 0.086 RESID 30 (N): C 173.977 173.977 175.658 -1.681 RESID 30 (N): CA 51.185 51.185 51.593 -0.408 RESID 30 (N): CB 38.426 38.426 37.031 1.395 RESID 30 (N): H 7.293 7.293 7.562 -0.269 RESID 31 (Y): N 125.240 125.240 122.126 3.114 RESID 31 (Y): HA 3.898 3.898 4.188 -0.290 RESID 31 (Y): C 177.343 177.343 176.724 0.619 RESID 31 (Y): CA 61.811 61.811 61.312 0.499 RESID 31 (Y): CB 38.357 38.357 37.413 0.944 RESID 31 (Y): H 8.509 8.509 7.905 0.604 RESID 32 (E): N 118.993 118.993 119.104 -0.111 RESID 32 (E): HA 3.900 3.900 3.796 0.104 RESID 32 (E): C 179.549 179.549 178.882 0.667 RESID 32 (E): CA 60.112 60.112 59.037 1.075 RESID 32 (E): CB 29.168 29.168 27.790 1.378 RESID 32 (E): H 8.714 8.714 7.663 1.051 RESID 33 (Q): N 117.037 117.037 118.799 -1.762 RESID 33 (Q): HA 3.733 3.733 3.818 -0.085 RESID 33 (Q): C 179.119 179.119 178.633 0.486 RESID 33 (Q): CA 57.702 57.702 58.137 -0.435 RESID 33 (Q): CB 27.626 27.626 27.438 0.188 RESID 33 (Q): H 7.536 7.536 7.649 -0.113 RESID 34 (Q): N 117.723 117.723 119.836 -2.113 RESID 34 (Q): HA 3.811 3.811 4.056 -0.245 RESID 34 (Q): C 177.634 177.634 178.628 -0.994 RESID 34 (Q): CA 60.165 60.165 59.471 0.694 RESID 34 (Q): CB 27.501 27.501 28.610 -1.109 RESID 34 (Q): H 7.968 7.968 8.399 -0.431 RESID 35 (Q): N 115.293 115.293 118.795 -3.502 RESID 35 (Q): HA 3.791 3.791 4.140 -0.349 RESID 35 (Q): C 178.757 178.757 178.694 0.063 RESID 35 (Q): CA 58.610 58.610 58.417 0.193 RESID 35 (Q): CB 28.205 28.205 28.448 -0.243 RESID 35 (Q): H 7.870 7.870 8.027 -0.158 RESID 36 (I): N 120.769 120.769 120.622 0.147 RESID 36 (I): HA 3.564 3.564 3.686 -0.122 RESID 36 (I): C 178.273 178.273 178.232 0.041 RESID 36 (I): CA 65.236 65.236 65.212 0.024 RESID 36 (I): CB 38.373 38.373 37.654 0.719 RESID 36 (I): H 7.503 7.503 8.133 -0.629 RESID 37 (L): N 121.056 121.056 121.436 -0.380 RESID 37 (L): HA 4.309 4.309 4.089 0.220 RESID 37 (L): C 178.348 178.348 178.185 0.163 RESID 37 (L): CA 57.734 57.734 57.823 -0.089 RESID 37 (L): CB 41.516 41.516 41.908 -0.392 RESID 37 (L): H 7.678 7.678 7.744 -0.066 RESID 38 (I): N 119.334 119.334 119.501 -0.167 RESID 38 (I): HA 3.341 3.341 3.513 -0.172 RESID 38 (I): C 177.371 177.371 177.719 -0.348 RESID 38 (I): CA 67.085 67.085 65.634 1.451 RESID 38 (I): CB 38.349 38.349 37.792 0.557 RESID 38 (I): H 8.702 8.702 8.257 0.445 RESID 39 (R): N 117.798 117.798 119.726 -1.928 RESID 39 (R): HA 4.215 4.215 4.300 -0.085 RESID 39 (R): C 179.555 179.555 178.497 1.058 RESID 39 (R): CA 59.459 59.459 59.121 0.338 RESID 39 (R): CB 29.752 29.752 29.548 0.204 RESID 39 (R): H 7.739 7.739 8.523 -0.784 RESID 40 (Q): N 119.432 119.432 119.747 -0.315 RESID 40 (Q): HA 4.137 4.137 4.090 0.047 RESID 40 (Q): C 179.522 179.522 178.694 0.828 RESID 40 (Q): CA 59.260 59.260 58.706 0.553 RESID 40 (Q): CB 28.358 28.358 28.612 -0.254 RESID 40 (Q): H 7.811 7.811 7.593 0.218 RESID 41 (L): N 121.592 121.592 120.366 1.226 RESID 41 (L): HA 3.687 3.687 3.852 -0.165 RESID 41 (L): C 178.974 178.974 178.946 0.028 RESID 41 (L): CA 57.963 57.963 57.431 0.532 RESID 41 (L): CB 39.852 39.852 40.839 -0.987 RESID 41 (L): H 8.648 8.648 7.972 0.676 RESID 42 (Q): N 119.054 119.054 119.145 -0.091 RESID 42 (Q): HA 4.544 4.544 4.298 0.246 RESID 42 (Q): C 180.176 180.176 178.703 1.473 RESID 42 (Q): CA 59.234 59.234 59.699 -0.465 RESID 42 (Q): CB 27.920 27.920 28.721 -0.801 RESID 42 (Q): H 8.641 8.641 8.597 0.044 RESID 43 (E): N 121.517 121.517 121.021 0.496 RESID 43 (E): HA 4.236 4.236 4.035 0.201 RESID 43 (E): C 179.721 179.721 179.036 0.685 RESID 43 (E): CA 59.667 59.667 59.665 0.002 RESID 43 (E): CB 29.258 29.258 29.525 -0.267 RESID 43 (E): H 8.111 8.111 7.946 0.165 RESID 44 (Q): N 119.240 119.240 118.171 1.069 RESID 44 (Q): HA 4.116 4.116 4.053 0.063 RESID 44 (Q): C 179.012 179.012 178.422 0.590 RESID 44 (Q): CA 59.149 59.149 59.075 0.074 RESID 44 (Q): CB 28.854 28.854 28.778 0.076 RESID 44 (Q): H 8.372 8.372 8.250 0.122 RESID 45 (H): N 121.705 121.705 120.918 0.787 RESID 45 (H): HA 4.280 4.280 4.294 -0.014 RESID 45 (H): C 176.395 176.395 177.342 -0.947 RESID 45 (H): CA 60.359 60.359 59.146 1.213 RESID 45 (H): CB 32.325 32.325 30.590 1.735 RESID 45 (H): H 9.472 9.472 8.496 0.976 RESID 46 (Y): N 119.039 119.039 120.662 -1.623 RESID 46 (Y): HA 3.849 3.849 4.040 -0.191 RESID 46 (Y): C 176.664 176.664 178.057 -1.393 RESID 46 (Y): CA 62.251 62.251 61.930 0.321 RESID 46 (Y): CB 37.672 37.672 38.532 -0.860 RESID 46 (Y): H 8.253 8.253 8.571 -0.318 RESID 47 (Q): N 116.407 116.407 117.193 -0.786 RESID 47 (Q): HA 3.784 3.784 3.919 -0.135 RESID 47 (Q): C 179.048 179.048 178.569 0.479 RESID 47 (Q): CA 58.949 58.949 59.546 -0.597 RESID 47 (Q): CB 28.181 28.181 28.151 0.030 RESID 47 (Q): H 7.814 7.814 8.694 -0.880 RESID 48 (Q): N 119.803 119.803 119.794 0.009 RESID 48 (Q): HA 3.977 3.977 4.077 -0.100 RESID 48 (Q): C 177.741 177.741 178.228 -0.487 RESID 48 (Q): CA 58.314 58.314 58.344 -0.030 RESID 48 (Q): CB 28.328 28.328 28.274 0.054 RESID 48 (Q): H 8.645 8.645 8.521 0.124 RESID 49 (Y): N 121.342 121.342 121.642 -0.300 RESID 49 (Y): HA 3.640 3.640 4.118 -0.478 RESID 49 (Y): C 176.021 176.021 177.407 -1.386 RESID 49 (Y): CA 62.109 62.109 61.711 0.398 RESID 49 (Y): CB 38.907 38.907 38.092 0.815 RESID 49 (Y): H 9.105 9.105 8.605 0.500 RESID 50 (M): N 115.522 115.522 118.242 -2.720 RESID 50 (M): HA 4.040 4.040 3.715 0.325 RESID 50 (M): C 179.841 179.841 178.195 1.646 RESID 50 (M): CA 56.623 56.623 56.756 -0.133 RESID 50 (M): CB 30.099 30.099 31.715 -1.616 RESID 50 (M): H 8.060 8.060 8.250 -0.190 RESID 51 (Q): N 118.942 118.942 119.035 -0.093 RESID 51 (Q): HA 4.065 4.065 3.912 0.153 RESID 51 (Q): C 178.707 178.707 178.403 0.304 RESID 51 (Q): CA 58.941 58.941 59.172 -0.231 RESID 51 (Q): CB 28.489 28.489 28.352 0.137 RESID 51 (Q): H 7.830 7.830 8.203 -0.373 RESID 52 (Q): N 119.210 119.210 119.549 -0.339 RESID 52 (Q): HA 4.057 4.057 4.065 -0.008 RESID 52 (Q): C 178.738 178.738 178.313 0.425 RESID 52 (Q): CA 58.749 58.749 58.358 0.391 RESID 52 (Q): CB 28.403 28.403 28.881 -0.478 RESID 52 (Q): H 8.187 8.187 8.044 0.143 RESID 53 (L): N 121.233 121.233 121.625 -0.392 RESID 53 (L): HA 3.841 3.841 3.811 0.030 RESID 53 (L): C 179.191 179.191 178.015 1.176 RESID 53 (L): CA 57.745 57.745 57.749 -0.004 RESID 53 (L): CB 41.866 41.866 41.181 0.685 RESID 53 (L): H 8.441 8.441 8.181 0.260 RESID 54 (Y): N 118.505 118.505 119.240 -0.735 RESID 54 (Y): HA 4.318 4.318 3.932 0.386 RESID 54 (Y): C 177.535 177.535 177.563 -0.028 RESID 54 (Y): CA 60.477 60.477 62.528 -2.050 RESID 54 (Y): CB 37.786 37.786 38.517 -0.731 RESID 54 (Y): H 7.819 7.819 8.520 -0.701 RESID 55 (Q): N 117.299 117.299 117.548 -0.249 RESID 55 (Q): HA 3.899 3.899 4.075 -0.176 RESID 55 (Q): C 179.041 179.041 178.216 0.825 RESID 55 (Q): CA 58.709 58.709 58.902 -0.193 RESID 55 (Q): CB 28.215 28.215 28.585 -0.370 RESID 55 (Q): H 7.735 7.735 7.703 0.032 RESID 56 (V): N 120.879 120.879 120.487 0.392 RESID 56 (V): HA 3.792 3.792 3.625 0.167 RESID 56 (V): C 178.262 178.262 177.840 0.422 RESID 56 (V): CA 65.942 65.942 66.482 -0.540 RESID 56 (V): CB 31.879 31.879 31.516 0.363 RESID 56 (V): H 8.014 8.014 7.937 0.077 RESID 57 (Q): N 120.513 120.513 120.158 0.355 RESID 57 (Q): HA 4.060 4.060 3.967 0.093 RESID 57 (Q): C 178.772 178.772 178.302 0.470 RESID 57 (Q): CA 58.616 58.616 58.409 0.207 RESID 57 (Q): CB 27.985 27.985 27.721 0.264 RESID 57 (Q): H 8.103 8.103 8.398 -0.295 RESID 58 (L): N 121.244 121.244 121.193 0.051 RESID 58 (L): HA 4.005 4.005 3.984 0.021 RESID 58 (L): C 179.134 179.134 178.251 0.883 RESID 58 (L): CA 57.506 57.506 57.106 0.400 RESID 58 (L): CB 41.803 41.803 41.243 0.560 RESID 58 (L): H 8.176 8.176 7.775 0.401 RESID 59 (A): N 121.608 121.608 121.436 0.172 RESID 59 (A): HA 4.165 4.165 3.925 0.240 RESID 59 (A): C 180.497 180.497 179.847 0.650 RESID 59 (A): CA 54.582 54.582 55.246 -0.664 RESID 59 (A): CB 18.053 18.053 18.144 -0.091 RESID 59 (A): H 7.833 7.833 8.021 -0.188 RESID 60 (Q): N 118.335 118.335 117.787 0.548 RESID 60 (Q): HA 4.148 4.148 3.910 0.238 RESID 60 (Q): C 178.334 178.334 178.440 -0.106 RESID 60 (Q): CA 57.977 57.977 58.812 -0.835 RESID 60 (Q): CB 28.435 28.435 28.650 -0.215 RESID 60 (Q): H 8.081 8.081 7.843 0.238 RESID 61 (Q): N 120.206 120.206 119.850 0.356 RESID 61 (Q): HA 4.162 4.162 3.954 0.208 RESID 61 (Q): C 178.002 178.002 178.502 -0.500 RESID 61 (Q): CA 57.905 57.905 58.963 -1.058 RESID 61 (Q): CB 28.579 28.579 28.537 0.042 RESID 61 (Q): H 8.111 8.111 8.169 -0.058 RESID 62 (Q): N 118.980 118.980 118.408 0.572 RESID 62 (Q): HA 4.129 4.129 4.077 0.052 RESID 62 (Q): C 177.624 177.624 178.291 -0.667 RESID 62 (Q): CA 57.636 57.636 58.551 -0.915 RESID 62 (Q): CB 28.636 28.636 28.530 0.105 RESID 62 (Q): H 8.203 8.203 8.433 -0.230 RESID 63 (A): N 122.712 122.712 121.644 1.068 RESID 63 (A): HA 4.206 4.206 4.145 0.061 RESID 63 (A): C 178.922 178.922 178.790 0.132 RESID 63 (A): CA 53.896 53.896 54.362 -0.466 RESID 63 (A): CB 18.459 18.459 18.198 0.261 RESID 63 (A): H 8.004 8.004 8.024 -0.020 RESID 64 (A): N 120.813 120.813 121.018 -0.205 RESID 64 (A): HA 4.232 4.232 4.152 0.080 RESID 64 (A): C 178.732 178.732 178.919 -0.187 RESID 64 (A): CA 53.516 53.516 54.098 -0.582 RESID 64 (A): CB 18.630 18.630 19.193 -0.563 RESID 64 (A): H 7.837 7.837 7.618 0.219 RESID 65 (L): N 119.196 119.196 118.161 1.035 RESID 65 (L): HA 4.257 4.257 4.238 0.019 RESID 65 (L): C 178.038 178.038 177.867 0.171 RESID 65 (L): CA 55.822 55.822 56.099 -0.277 RESID 65 (L): CB 42.264 42.264 42.173 0.091 RESID 65 (L): H 7.765 7.765 7.746 0.019 RESID 66 (Q): N 119.365 119.365 114.345 5.020 RESID 66 (Q): HA 4.275 4.275 3.946 0.329 RESID 66 (Q): C 176.120 176.120 176.037 0.083 RESID 66 (Q): CA 56.067 56.067 56.934 -0.867 RESID 66 (Q): CB 29.132 29.132 26.349 2.783 RESID 66 (Q): H 7.967 7.967 8.180 -0.213 RESID 67 (K): N 121.521 121.521 119.035 2.486 RESID 67 (K): HA 4.309 4.309 4.280 0.029 RESID 67 (K): C 176.437 176.437 176.025 0.412 RESID 67 (K): CA 56.389 56.389 55.708 0.681 RESID 67 (K): CB 33.041 33.041 32.790 0.251 RESID 67 (K): H 8.053 8.053 8.050 0.003 RESID 68 (Q): N 121.970 121.970 118.175 3.795 RESID 68 (Q): HA 4.339 4.339 4.004 0.335 RESID 68 (Q): C 175.120 175.120 175.451 -0.331 RESID 68 (Q): CA 56.000 56.000 56.472 -0.472 RESID 68 (Q): CB 29.498 29.498 26.867 2.631 RESID 68 (Q): H 8.314 8.314 8.351 -0.037 N HA C CA CB H RESID 3 (Q): 1.975 0.421 -0.827 -1.182 0.794 0.016 RESID 4 (K): 2.408 -0.048 -1.036 1.179 0.813 0.277 RESID 5 (Q): -1.462 0.043 0.441 0.186 -0.590 0.020 RESID 6 (Q): 0.496 0.027 0.642 0.573 0.697 0.029 RESID 7 (I): -0.118 -0.227 -0.216 2.090 1.032 0.734 RESID 8 (M): -1.291 -0.059 -1.578 0.290 0.641 0.130 RESID 9 (A): -2.889 -0.029 1.287 0.342 -0.097 -0.531 RESID 10 (A): -0.816 0.113 1.628 0.223 0.994 -0.278 RESID 11 (L): 2.131 0.002 -0.154 0.607 -1.297 0.149 RESID 12 (N): -0.741 0.118 1.714 -2.140 -1.432 0.774 RESID 13 (S): -0.743 0.213 -0.548 -0.156 -0.100 -0.018 RESID 14 (Q): 2.354 0.033 1.577 -0.264 0.008 -0.242 RESID 15 (T): 0.178 -0.547 0.369 1.274 0.123 0.591 RESID 16 (A): -2.234 0.129 1.405 0.549 0.628 -0.316 RESID 17 (V): -0.877 0.018 1.219 1.273 0.103 -0.242 RESID 18 (Q): 0.067 -0.014 1.655 0.587 0.673 0.455 RESID 19 (F): -0.894 0.379 -0.539 -1.577 -2.282 0.171 RESID 20 (Q): 0.929 0.048 0.343 0.003 -0.692 0.130 RESID 21 (Q): -0.783 0.014 0.161 0.157 -0.699 0.240 RESID 22 (Y): -1.313 0.089 0.675 1.097 0.374 -0.318 RESID 23 (A): -0.754 0.061 0.514 0.555 0.289 0.135 RESID 24 (A): -1.259 -0.180 -0.179 0.183 -0.576 0.098 RESID 25 (Q): -1.319 -0.051 -0.480 -0.641 -0.519 -0.302 RESID 26 (Q): 0.397 -0.168 -0.003 -0.060 -0.432 -0.037 RESID 27 (Y): -3.338 0.206 -0.729 0.462 1.207 -0.482 RESID 28 (P): ----- -0.018 1.169 0.657 -1.057 ----- RESID 29 (G): -2.699 ----- -1.311 0.053 ----- 0.027 RESID 30 (N): -3.597 0.086 -1.681 -0.408 1.395 -0.269 RESID 31 (Y): 3.114 -0.290 0.619 0.499 0.944 0.604 RESID 32 (E): -0.111 0.104 0.667 1.075 1.378 1.051 RESID 33 (Q): -1.762 -0.085 0.486 -0.435 0.188 -0.113 RESID 34 (Q): -2.113 -0.245 -0.994 0.694 -1.109 -0.431 RESID 35 (Q): -3.502 -0.349 0.063 0.193 -0.243 -0.158 RESID 36 (I): 0.147 -0.122 0.041 0.024 0.719 -0.629 RESID 37 (L): -0.380 0.220 0.163 -0.089 -0.392 -0.066 RESID 38 (I): -0.167 -0.172 -0.348 1.451 0.557 0.445 RESID 39 (R): -1.928 -0.085 1.058 0.338 0.204 -0.784 RESID 40 (Q): -0.315 0.047 0.828 0.553 -0.254 0.218 RESID 41 (L): 1.226 -0.165 0.028 0.532 -0.987 0.676 RESID 42 (Q): -0.091 0.246 1.473 -0.465 -0.801 0.044 RESID 43 (E): 0.496 0.201 0.685 0.002 -0.267 0.165 RESID 44 (Q): 1.069 0.063 0.590 0.074 0.076 0.122 RESID 45 (H): 0.787 -0.014 -0.947 1.213 1.735 0.976 RESID 46 (Y): -1.623 -0.191 -1.393 0.321 -0.860 -0.318 RESID 47 (Q): -0.786 -0.135 0.479 -0.597 0.030 -0.880 RESID 48 (Q): 0.009 -0.100 -0.487 -0.030 0.054 0.124 RESID 49 (Y): -0.300 -0.478 -1.386 0.398 0.815 0.500 RESID 50 (M): -2.720 0.325 1.646 -0.133 -1.616 -0.190 RESID 51 (Q): -0.093 0.153 0.304 -0.231 0.137 -0.373 RESID 52 (Q): -0.339 -0.008 0.425 0.391 -0.478 0.143 RESID 53 (L): -0.392 0.030 1.176 -0.004 0.685 0.260 RESID 54 (Y): -0.735 0.386 -0.028 -2.050 -0.731 -0.701 RESID 55 (Q): -0.249 -0.176 0.825 -0.193 -0.370 0.032 RESID 56 (V): 0.392 0.167 0.422 -0.540 0.363 0.077 RESID 57 (Q): 0.355 0.093 0.470 0.207 0.264 -0.295 RESID 58 (L): 0.051 0.021 0.883 0.400 0.560 0.401 RESID 59 (A): 0.172 0.240 0.650 -0.664 -0.091 -0.188 RESID 60 (Q): 0.548 0.238 -0.106 -0.835 -0.215 0.238 RESID 61 (Q): 0.356 0.208 -0.500 -1.058 0.042 -0.058 RESID 62 (Q): 0.572 0.052 -0.667 -0.915 0.105 -0.230 RESID 63 (A): 1.068 0.061 0.132 -0.466 0.261 -0.020 RESID 64 (A): -0.205 0.080 -0.187 -0.582 -0.563 0.219 RESID 65 (L): 1.035 0.019 0.171 -0.277 0.091 0.019 RESID 66 (Q): 5.020 0.329 0.083 -0.867 2.783 -0.213 RESID 67 (K): 2.486 0.029 0.412 0.681 0.251 0.003 RESID 68 (Q): 3.795 0.335 -0.331 -0.472 2.631 -0.037 DATA CS_STAT_INFO N RMS: 1.650 ppm Count: 65 Average Difference: 0.174 +/- 1.654 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 68 Average Difference: -0.039 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 67 Average Difference: -0.189 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.767 ppm Count: 67 Average Difference: -0.058 +/- 0.770 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 66 Average Difference: -0.119 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 65 Average Difference: -0.024 +/- 0.391 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.132 0.315 RESID 2 (Q): C 176.144 176.144 176.529 -0.385 RESID 2 (Q): CA 56.209 56.209 56.469 -0.260 RESID 2 (Q): CB 29.459 29.459 26.876 2.583 RESID 3 (Q): N 122.052 122.052 116.421 5.631 RESID 3 (Q): HA 4.323 4.323 4.004 0.319 RESID 3 (Q): C 176.988 176.988 177.246 -0.258 RESID 3 (Q): CA 57.403 57.403 58.177 -0.774 RESID 3 (Q): CB 29.239 29.239 28.355 0.884 RESID 3 (Q): H 8.780 8.780 8.445 0.335 RESID 4 (K): N 121.855 121.855 120.218 1.637 RESID 4 (K): HA 4.004 4.004 4.111 -0.107 RESID 4 (K): C 177.638 177.638 178.323 -0.685 RESID 4 (K): CA 60.239 60.239 58.863 1.376 RESID 4 (K): CB 32.699 32.699 31.837 0.862 RESID 4 (K): H 8.528 8.528 8.087 0.441 RESID 5 (Q): N 116.397 116.397 118.167 -1.770 RESID 5 (Q): HA 3.941 3.941 3.972 -0.031 RESID 5 (Q): C 178.761 178.761 178.287 0.474 RESID 5 (Q): CA 59.349 59.349 58.955 0.395 RESID 5 (Q): CB 27.950 27.950 28.146 -0.196 RESID 5 (Q): H 8.223 8.223 8.189 0.034 RESID 6 (Q): N 119.262 119.262 118.661 0.601 RESID 6 (Q): HA 4.128 4.128 4.131 -0.003 RESID 6 (Q): C 179.018 179.018 178.282 0.736 RESID 6 (Q): CA 59.089 59.089 58.467 0.622 RESID 6 (Q): CB 28.710 28.710 27.844 0.866 RESID 6 (Q): H 7.848 7.848 8.094 -0.246 RESID 7 (I): N 121.296 121.296 121.490 -0.194 RESID 7 (I): HA 3.583 3.583 3.837 -0.254 RESID 7 (I): C 177.833 177.833 178.244 -0.411 RESID 7 (I): CA 65.129 65.129 63.370 1.759 RESID 7 (I): CB 38.206 38.206 37.135 1.071 RESID 7 (I): H 8.095 8.095 7.448 0.647 RESID 8 (M): N 117.603 117.603 118.774 -1.171 RESID 8 (M): HA 3.985 3.985 4.112 -0.127 RESID 8 (M): C 177.355 177.355 178.920 -1.565 RESID 8 (M): CA 59.932 59.932 59.556 0.376 RESID 8 (M): CB 32.721 32.721 32.103 0.618 RESID 8 (M): H 8.672 8.672 8.077 0.595 RESID 9 (A): N 118.774 118.774 121.763 -2.989 RESID 9 (A): HA 4.046 4.046 4.078 -0.032 RESID 9 (A): C 180.546 180.546 179.243 1.303 RESID 9 (A): CA 55.385 55.385 55.126 0.259 RESID 9 (A): CB 17.898 17.898 17.958 -0.060 RESID 9 (A): H 7.795 7.795 8.357 -0.562 RESID 10 (A): N 120.854 120.854 122.002 -1.148 RESID 10 (A): HA 4.205 4.205 4.135 0.070 RESID 10 (A): C 181.200 181.200 179.359 1.841 RESID 10 (A): CA 55.012 55.012 54.554 0.458 RESID 10 (A): CB 19.261 19.261 18.535 0.726 RESID 10 (A): H 7.438 7.438 7.693 -0.255 RESID 11 (L): N 120.775 120.775 118.620 2.155 RESID 11 (L): HA 3.748 3.748 3.791 -0.043 RESID 11 (L): C 179.041 179.041 179.154 -0.113 RESID 11 (L): CA 58.346 58.346 57.807 0.539 RESID 11 (L): CB 39.977 39.977 41.269 -1.292 RESID 11 (L): H 8.757 8.757 8.643 0.114 RESID 12 (N): N 116.313 116.313 117.614 -1.301 RESID 12 (N): HA 4.564 4.564 4.519 0.045 RESID 12 (N): C 178.900 178.900 177.711 1.189 RESID 12 (N): CA 54.065 54.065 56.366 -2.301 RESID 12 (N): CB 36.993 36.993 38.583 -1.590 RESID 12 (N): H 8.850 8.850 8.186 0.664 RESID 13 (S): N 114.747 114.747 115.723 -0.976 RESID 13 (S): HA 4.370 4.370 4.177 0.193 RESID 13 (S): C 176.515 176.515 176.767 -0.252 RESID 13 (S): CA 61.141 61.141 61.753 -0.612 RESID 13 (S): CB 63.044 63.044 63.120 -0.076 RESID 13 (S): H 7.672 7.672 7.962 -0.290 RESID 14 (Q): N 119.954 119.954 118.676 1.278 RESID 14 (Q): HA 4.218 4.218 4.203 0.015 RESID 14 (Q): C 178.208 178.208 177.243 0.965 RESID 14 (Q): CA 57.749 57.749 58.303 -0.554 RESID 14 (Q): CB 28.700 28.700 28.756 -0.056 RESID 14 (Q): H 7.573 7.573 7.881 -0.308 RESID 15 (T): N 107.493 107.493 107.999 -0.506 RESID 15 (T): HA 3.899 3.899 4.521 -0.622 RESID 15 (T): C 174.683 174.683 174.733 -0.050 RESID 15 (T): CA 61.551 61.551 60.324 1.227 RESID 15 (T): CB 69.226 69.226 69.318 -0.092 RESID 15 (T): H 7.741 7.741 7.566 0.175 RESID 16 (A): N 124.034 124.034 126.524 -2.490 RESID 16 (A): HA 4.135 4.135 3.995 0.140 RESID 16 (A): C 179.899 179.899 178.551 1.348 RESID 16 (A): CA 56.207 56.207 55.810 0.397 RESID 16 (A): CB 18.724 18.724 17.712 1.012 RESID 16 (A): H 6.873 6.873 7.586 -0.713 RESID 17 (V): N 117.150 117.150 117.861 -0.711 RESID 17 (V): HA 3.714 3.714 3.786 -0.072 RESID 17 (V): C 178.537 178.537 177.528 1.009 RESID 17 (V): CA 66.508 66.508 65.176 1.332 RESID 17 (V): CB 31.693 31.693 31.311 0.382 RESID 17 (V): H 8.162 8.162 8.432 -0.270 RESID 18 (Q): N 119.489 119.489 119.395 0.094 RESID 18 (Q): HA 4.057 4.057 4.058 -0.001 RESID 18 (Q): C 180.429 180.429 179.039 1.390 RESID 18 (Q): CA 59.699 59.699 59.272 0.427 RESID 18 (Q): CB 29.186 29.186 28.478 0.708 RESID 18 (Q): H 8.451 8.451 8.076 0.375 RESID 19 (F): N 117.940 117.940 118.931 -0.991 RESID 19 (F): HA 4.830 4.830 4.524 0.306 RESID 19 (F): C 177.858 177.858 178.166 -0.308 RESID 19 (F): CA 57.029 57.029 58.266 -1.236 RESID 19 (F): CB 35.905 35.905 38.301 -2.396 RESID 19 (F): H 8.924 8.924 8.745 0.179 RESID 20 (Q): N 120.297 120.297 119.665 0.632 RESID 20 (Q): HA 4.106 4.106 4.058 0.048 RESID 20 (Q): C 178.986 178.986 178.734 0.252 RESID 20 (Q): CA 59.563 59.563 59.594 -0.031 RESID 20 (Q): CB 27.895 27.895 28.582 -0.687 RESID 20 (Q): H 8.264 8.264 8.043 0.221 RESID 21 (Q): N 118.595 118.595 118.666 -0.071 RESID 21 (Q): HA 4.082 4.082 4.108 -0.026 RESID 21 (Q): C 178.806 178.806 178.550 0.256 RESID 21 (Q): CA 59.170 59.170 58.632 0.538 RESID 21 (Q): CB 28.196 28.196 28.484 -0.288 RESID 21 (Q): H 8.527 8.527 8.493 0.034 RESID 22 (Y): N 119.594 119.594 121.664 -2.070 RESID 22 (Y): HA 4.247 4.247 4.326 -0.079 RESID 22 (Y): C 177.789 177.789 177.224 0.565 RESID 22 (Y): CA 61.712 61.712 60.313 1.399 RESID 22 (Y): CB 38.724 38.724 38.407 0.317 RESID 22 (Y): H 7.843 7.843 7.939 -0.096 RESID 23 (A): N 120.663 120.663 121.828 -1.165 RESID 23 (A): HA 3.857 3.857 3.811 0.046 RESID 23 (A): C 179.319 179.319 178.706 0.613 RESID 23 (A): CA 55.589 55.589 54.966 0.623 RESID 23 (A): CB 18.482 18.482 18.168 0.314 RESID 23 (A): H 8.612 8.612 8.668 -0.056 RESID 24 (A): N 119.002 119.002 120.552 -1.550 RESID 24 (A): HA 3.938 3.938 4.140 -0.202 RESID 24 (A): C 178.987 178.987 179.016 -0.029 RESID 24 (A): CA 54.317 54.317 53.935 0.382 RESID 24 (A): CB 17.891 17.891 18.421 -0.530 RESID 24 (A): H 8.168 8.168 8.044 0.124 RESID 25 (Q): N 115.599 115.599 117.245 -1.646 RESID 25 (Q): HA 4.004 4.004 4.007 -0.003 RESID 25 (Q): C 177.818 177.818 178.412 -0.594 RESID 25 (Q): CA 57.454 57.454 58.192 -0.738 RESID 25 (Q): CB 28.455 28.455 28.932 -0.477 RESID 25 (Q): H 7.300 7.300 7.716 -0.416 RESID 26 (Q): N 116.989 116.989 116.129 0.860 RESID 26 (Q): HA 3.704 3.704 3.838 -0.134 RESID 26 (Q): C 175.979 175.979 175.874 0.105 RESID 26 (Q): CA 56.788 56.788 56.827 -0.039 RESID 26 (Q): CB 29.080 29.080 29.393 -0.313 RESID 26 (Q): H 7.401 7.401 7.602 -0.201 RESID 27 (Y): N 114.712 114.712 117.914 -3.202 RESID 27 (Y): HA 5.078 5.078 4.860 0.218 RESID 27 (Y): C 172.931 172.931 173.650 -0.719 RESID 27 (Y): CA 55.167 55.167 54.645 0.522 RESID 27 (Y): CB 39.660 39.660 38.417 1.243 RESID 27 (Y): H 7.675 7.675 8.079 -0.404 RESID 28 (P): HA 4.362 4.362 4.337 0.025 RESID 28 (P): C 179.333 179.333 178.324 1.009 RESID 28 (P): CA 64.394 64.394 63.773 0.620 RESID 28 (P): CB 31.254 31.254 32.314 -1.060 RESID 29 (G): N 110.091 110.091 112.719 -2.628 RESID 29 (G): C 173.218 173.218 174.442 -1.224 RESID 29 (G): CA 45.912 45.912 45.898 0.014 RESID 29 (G): H 8.826 8.826 8.813 0.013 RESID 30 (N): N 118.603 118.603 122.469 -3.866 RESID 30 (N): HA 4.999 4.999 4.850 0.149 RESID 30 (N): C 173.977 173.977 175.250 -1.273 RESID 30 (N): CA 51.185 51.185 51.817 -0.632 RESID 30 (N): CB 38.426 38.426 37.396 1.030 RESID 30 (N): H 7.293 7.293 7.616 -0.323 RESID 31 (Y): N 125.240 125.240 122.140 3.100 RESID 31 (Y): HA 3.898 3.898 4.460 -0.562 RESID 31 (Y): C 177.343 177.343 176.858 0.485 RESID 31 (Y): CA 61.811 61.811 60.639 1.172 RESID 31 (Y): CB 38.357 38.357 37.647 0.710 RESID 31 (Y): H 8.509 8.509 7.922 0.587 RESID 32 (E): N 118.993 118.993 119.122 -0.129 RESID 32 (E): HA 3.900 3.900 3.791 0.109 RESID 32 (E): C 179.549 179.549 178.830 0.719 RESID 32 (E): CA 60.112 60.112 59.014 1.097 RESID 32 (E): CB 29.168 29.168 27.785 1.383 RESID 32 (E): H 8.714 8.714 7.681 1.033 RESID 33 (Q): N 117.037 117.037 118.980 -1.943 RESID 33 (Q): HA 3.733 3.733 3.864 -0.131 RESID 33 (Q): C 179.119 179.119 178.625 0.494 RESID 33 (Q): CA 57.702 57.702 58.020 -0.318 RESID 33 (Q): CB 27.626 27.626 27.434 0.192 RESID 33 (Q): H 7.536 7.536 7.667 -0.131 RESID 34 (Q): N 117.723 117.723 120.009 -2.286 RESID 34 (Q): HA 3.811 3.811 4.046 -0.235 RESID 34 (Q): C 177.634 177.634 178.650 -1.016 RESID 34 (Q): CA 60.165 60.165 59.532 0.633 RESID 34 (Q): CB 27.501 27.501 28.602 -1.101 RESID 34 (Q): H 7.968 7.968 8.231 -0.263 RESID 35 (Q): N 115.293 115.293 118.824 -3.531 RESID 35 (Q): HA 3.791 3.791 4.165 -0.374 RESID 35 (Q): C 178.757 178.757 178.703 0.054 RESID 35 (Q): CA 58.610 58.610 58.381 0.229 RESID 35 (Q): CB 28.205 28.205 28.544 -0.339 RESID 35 (Q): H 7.870 7.870 8.131 -0.261 RESID 36 (I): N 120.769 120.769 121.012 -0.243 RESID 36 (I): HA 3.564 3.564 3.667 -0.103 RESID 36 (I): C 178.273 178.273 178.111 0.162 RESID 36 (I): CA 65.236 65.236 65.349 -0.113 RESID 36 (I): CB 38.373 38.373 37.693 0.680 RESID 36 (I): H 7.503 7.503 8.071 -0.568 RESID 37 (L): N 121.056 121.056 121.341 -0.285 RESID 37 (L): HA 4.309 4.309 4.071 0.238 RESID 37 (L): C 178.348 178.348 178.193 0.155 RESID 37 (L): CA 57.734 57.734 57.832 -0.098 RESID 37 (L): CB 41.516 41.516 41.776 -0.260 RESID 37 (L): H 7.678 7.678 8.016 -0.338 RESID 38 (I): N 119.334 119.334 120.040 -0.706 RESID 38 (I): HA 3.341 3.341 3.516 -0.175 RESID 38 (I): C 177.371 177.371 177.925 -0.554 RESID 38 (I): CA 67.085 67.085 65.696 1.389 RESID 38 (I): CB 38.349 38.349 37.580 0.769 RESID 38 (I): H 8.702 8.702 8.203 0.499 RESID 39 (R): N 117.798 117.798 119.625 -1.827 RESID 39 (R): HA 4.215 4.215 3.947 0.268 RESID 39 (R): C 179.555 179.555 179.041 0.514 RESID 39 (R): CA 59.459 59.459 60.096 -0.637 RESID 39 (R): CB 29.752 29.752 29.799 -0.047 RESID 39 (R): H 7.739 7.739 8.397 -0.658 RESID 40 (Q): N 119.432 119.432 118.100 1.332 RESID 40 (Q): HA 4.137 4.137 4.128 0.009 RESID 40 (Q): C 179.522 179.522 178.683 0.839 RESID 40 (Q): CA 59.260 59.260 58.540 0.720 RESID 40 (Q): CB 28.358 28.358 28.459 -0.101 RESID 40 (Q): H 7.811 7.811 7.731 0.080 RESID 41 (L): N 121.592 121.592 121.420 0.172 RESID 41 (L): HA 3.687 3.687 3.877 -0.190 RESID 41 (L): C 178.974 178.974 179.289 -0.315 RESID 41 (L): CA 57.963 57.963 57.847 0.116 RESID 41 (L): CB 39.852 39.852 40.876 -1.024 RESID 41 (L): H 8.648 8.648 8.444 0.204 RESID 42 (Q): N 119.054 119.054 118.714 0.340 RESID 42 (Q): HA 4.544 4.544 4.479 0.065 RESID 42 (Q): C 180.176 180.176 179.035 1.141 RESID 42 (Q): CA 59.234 59.234 58.591 0.643 RESID 42 (Q): CB 27.920 27.920 28.360 -0.440 RESID 42 (Q): H 8.641 8.641 8.764 -0.123 RESID 43 (E): N 121.517 121.517 122.125 -0.608 RESID 43 (E): HA 4.236 4.236 4.068 0.168 RESID 43 (E): C 179.721 179.721 178.991 0.730 RESID 43 (E): CA 59.667 59.667 59.814 -0.147 RESID 43 (E): CB 29.258 29.258 29.448 -0.191 RESID 43 (E): H 8.111 8.111 8.268 -0.157 RESID 44 (Q): N 119.240 119.240 118.009 1.231 RESID 44 (Q): HA 4.116 4.116 4.073 0.043 RESID 44 (Q): C 179.012 179.012 178.363 0.649 RESID 44 (Q): CA 59.149 59.149 58.944 0.205 RESID 44 (Q): CB 28.854 28.854 28.813 0.041 RESID 44 (Q): H 8.372 8.372 8.269 0.103 RESID 45 (H): N 121.705 121.705 121.063 0.642 RESID 45 (H): HA 4.280 4.280 4.295 -0.015 RESID 45 (H): C 176.395 176.395 177.213 -0.818 RESID 45 (H): CA 60.359 60.359 59.304 1.055 RESID 45 (H): CB 32.325 32.325 30.581 1.744 RESID 45 (H): H 9.472 9.472 8.673 0.799 RESID 46 (Y): N 119.039 119.039 120.166 -1.127 RESID 46 (Y): HA 3.849 3.849 4.016 -0.167 RESID 46 (Y): C 176.664 176.664 178.076 -1.412 RESID 46 (Y): CA 62.251 62.251 62.130 0.121 RESID 46 (Y): CB 37.672 37.672 38.455 -0.783 RESID 46 (Y): H 8.253 8.253 8.530 -0.277 RESID 47 (Q): N 116.407 116.407 117.896 -1.489 RESID 47 (Q): HA 3.784 3.784 3.881 -0.097 RESID 47 (Q): C 179.048 179.048 178.319 0.729 RESID 47 (Q): CA 58.949 58.949 59.302 -0.353 RESID 47 (Q): CB 28.181 28.181 28.609 -0.428 RESID 47 (Q): H 7.814 7.814 8.280 -0.466 RESID 48 (Q): N 119.803 119.803 119.808 -0.005 RESID 48 (Q): HA 3.977 3.977 4.079 -0.102 RESID 48 (Q): C 177.741 177.741 178.244 -0.503 RESID 48 (Q): CA 58.314 58.314 58.327 -0.013 RESID 48 (Q): CB 28.328 28.328 28.334 -0.006 RESID 48 (Q): H 8.645 8.645 8.482 0.163 RESID 49 (Y): N 121.342 121.342 121.956 -0.614 RESID 49 (Y): HA 3.640 3.640 4.152 -0.512 RESID 49 (Y): C 176.021 176.021 177.368 -1.347 RESID 49 (Y): CA 62.109 62.109 61.417 0.692 RESID 49 (Y): CB 38.907 38.907 38.066 0.841 RESID 49 (Y): H 9.105 9.105 8.670 0.435 RESID 50 (M): N 115.522 115.522 118.369 -2.847 RESID 50 (M): HA 4.040 4.040 3.592 0.448 RESID 50 (M): C 179.841 179.841 178.115 1.726 RESID 50 (M): CA 56.623 56.623 56.740 -0.117 RESID 50 (M): CB 30.099 30.099 31.608 -1.509 RESID 50 (M): H 8.060 8.060 8.237 -0.177 RESID 51 (Q): N 118.942 118.942 118.933 0.009 RESID 51 (Q): HA 4.065 4.065 3.872 0.193 RESID 51 (Q): C 178.707 178.707 178.258 0.449 RESID 51 (Q): CA 58.941 58.941 59.301 -0.360 RESID 51 (Q): CB 28.489 28.489 28.261 0.228 RESID 51 (Q): H 7.830 7.830 8.212 -0.382 RESID 52 (Q): N 119.210 119.210 119.683 -0.473 RESID 52 (Q): HA 4.057 4.057 4.035 0.022 RESID 52 (Q): C 178.738 178.738 178.406 0.332 RESID 52 (Q): CA 58.749 58.749 58.527 0.222 RESID 52 (Q): CB 28.403 28.403 28.783 -0.380 RESID 52 (Q): H 8.187 8.187 7.947 0.240 RESID 53 (L): N 121.233 121.233 121.331 -0.098 RESID 53 (L): HA 3.841 3.841 3.816 0.025 RESID 53 (L): C 179.191 179.191 178.172 1.019 RESID 53 (L): CA 57.745 57.745 57.774 -0.029 RESID 53 (L): CB 41.866 41.866 41.253 0.613 RESID 53 (L): H 8.441 8.441 8.065 0.376 RESID 54 (Y): N 118.505 118.505 119.391 -0.886 RESID 54 (Y): HA 4.318 4.318 3.904 0.414 RESID 54 (Y): C 177.535 177.535 177.527 0.008 RESID 54 (Y): CA 60.477 60.477 62.177 -1.700 RESID 54 (Y): CB 37.786 37.786 38.403 -0.617 RESID 54 (Y): H 7.819 7.819 8.569 -0.750 RESID 55 (Q): N 117.299 117.299 117.853 -0.554 RESID 55 (Q): HA 3.899 3.899 4.053 -0.154 RESID 55 (Q): C 179.041 179.041 178.540 0.501 RESID 55 (Q): CA 58.709 58.709 58.963 -0.254 RESID 55 (Q): CB 28.215 28.215 28.704 -0.489 RESID 55 (Q): H 7.735 7.735 7.737 -0.002 RESID 56 (V): N 120.879 120.879 120.139 0.740 RESID 56 (V): HA 3.792 3.792 3.658 0.134 RESID 56 (V): C 178.262 178.262 178.112 0.150 RESID 56 (V): CA 65.942 65.942 66.288 -0.346 RESID 56 (V): CB 31.879 31.879 31.323 0.556 RESID 56 (V): H 8.014 8.014 7.811 0.203 RESID 57 (Q): N 120.513 120.513 119.027 1.486 RESID 57 (Q): HA 4.060 4.060 4.054 0.006 RESID 57 (Q): C 178.772 178.772 178.403 0.369 RESID 57 (Q): CA 58.616 58.616 58.215 0.401 RESID 57 (Q): CB 27.985 27.985 27.830 0.155 RESID 57 (Q): H 8.103 8.103 8.093 0.010 RESID 58 (L): N 121.244 121.244 121.601 -0.357 RESID 58 (L): HA 4.005 4.005 3.883 0.122 RESID 58 (L): C 179.134 179.134 178.056 1.078 RESID 58 (L): CA 57.506 57.506 57.028 0.478 RESID 58 (L): CB 41.803 41.803 41.124 0.679 RESID 58 (L): H 8.176 8.176 8.278 -0.102 RESID 59 (A): N 121.608 121.608 121.283 0.325 RESID 59 (A): HA 4.165 4.165 3.873 0.292 RESID 59 (A): C 180.497 180.497 179.889 0.608 RESID 59 (A): CA 54.582 54.582 55.328 -0.746 RESID 59 (A): CB 18.053 18.053 18.149 -0.096 RESID 59 (A): H 7.833 7.833 8.048 -0.215 RESID 60 (Q): N 118.335 118.335 117.076 1.259 RESID 60 (Q): HA 4.148 4.148 4.016 0.132 RESID 60 (Q): C 178.334 178.334 178.491 -0.157 RESID 60 (Q): CA 57.977 57.977 58.300 -0.323 RESID 60 (Q): CB 28.435 28.435 28.299 0.136 RESID 60 (Q): H 8.081 8.081 7.757 0.324 RESID 61 (Q): N 120.206 120.206 120.179 0.027 RESID 61 (Q): HA 4.162 4.162 3.972 0.190 RESID 61 (Q): C 178.002 178.002 178.383 -0.381 RESID 61 (Q): CA 57.905 57.905 58.893 -0.988 RESID 61 (Q): CB 28.579 28.579 28.554 0.025 RESID 61 (Q): H 8.111 8.111 8.013 0.098 RESID 62 (Q): N 118.980 118.980 118.899 0.081 RESID 62 (Q): HA 4.129 4.129 4.054 0.075 RESID 62 (Q): C 177.624 177.624 178.419 -0.795 RESID 62 (Q): CA 57.636 57.636 58.498 -0.862 RESID 62 (Q): CB 28.636 28.636 28.259 0.377 RESID 62 (Q): H 8.203 8.203 8.543 -0.340 RESID 63 (A): N 122.712 122.712 121.165 1.547 RESID 63 (A): HA 4.206 4.206 4.131 0.075 RESID 63 (A): C 178.922 178.922 178.751 0.171 RESID 63 (A): CA 53.896 53.896 54.249 -0.353 RESID 63 (A): CB 18.459 18.459 18.250 0.209 RESID 63 (A): H 8.004 8.004 7.892 0.112 RESID 64 (A): N 120.813 120.813 120.613 0.200 RESID 64 (A): HA 4.232 4.232 4.200 0.032 RESID 64 (A): C 178.732 178.732 178.764 -0.032 RESID 64 (A): CA 53.516 53.516 53.816 -0.300 RESID 64 (A): CB 18.630 18.630 19.232 -0.602 RESID 64 (A): H 7.837 7.837 7.618 0.219 RESID 65 (L): N 119.196 119.196 119.815 -0.619 RESID 65 (L): HA 4.257 4.257 4.214 0.043 RESID 65 (L): C 178.038 178.038 177.894 0.144 RESID 65 (L): CA 55.822 55.822 56.517 -0.695 RESID 65 (L): CB 42.264 42.264 42.008 0.256 RESID 65 (L): H 7.765 7.765 7.907 -0.142 RESID 66 (Q): N 119.365 119.365 115.833 3.532 RESID 66 (Q): HA 4.275 4.275 3.922 0.353 RESID 66 (Q): C 176.120 176.120 175.653 0.467 RESID 66 (Q): CA 56.067 56.067 56.983 -0.916 RESID 66 (Q): CB 29.132 29.132 26.479 2.654 RESID 66 (Q): H 7.967 7.967 8.102 -0.135 RESID 67 (K): N 121.521 121.521 118.760 2.761 RESID 67 (K): HA 4.309 4.309 4.409 -0.100 RESID 67 (K): C 176.437 176.437 176.077 0.360 RESID 67 (K): CA 56.389 56.389 55.580 0.809 RESID 67 (K): CB 33.041 33.041 32.806 0.235 RESID 67 (K): H 8.053 8.053 8.032 0.021 RESID 68 (Q): N 121.970 121.970 117.684 4.286 RESID 68 (Q): HA 4.339 4.339 3.947 0.392 RESID 68 (Q): C 175.120 175.120 174.432 0.688 RESID 68 (Q): CA 56.000 56.000 56.832 -0.832 RESID 68 (Q): CB 29.498 29.498 27.234 2.264 RESID 68 (Q): H 8.314 8.314 8.447 -0.133 N HA C CA CB H RESID 3 (Q): 5.631 0.319 -0.258 -0.774 0.884 0.335 RESID 4 (K): 1.637 -0.107 -0.685 1.376 0.862 0.441 RESID 5 (Q): -1.770 -0.031 0.474 0.395 -0.196 0.034 RESID 6 (Q): 0.601 -0.003 0.736 0.622 0.866 -0.246 RESID 7 (I): -0.194 -0.254 -0.411 1.759 1.071 0.647 RESID 8 (M): -1.171 -0.127 -1.565 0.376 0.618 0.595 RESID 9 (A): -2.989 -0.032 1.303 0.259 -0.060 -0.562 RESID 10 (A): -1.148 0.070 1.841 0.458 0.726 -0.255 RESID 11 (L): 2.155 -0.043 -0.113 0.539 -1.292 0.114 RESID 12 (N): -1.301 0.045 1.189 -2.301 -1.590 0.664 RESID 13 (S): -0.976 0.193 -0.252 -0.612 -0.076 -0.290 RESID 14 (Q): 1.278 0.015 0.965 -0.554 -0.056 -0.308 RESID 15 (T): -0.506 -0.622 -0.050 1.227 -0.092 0.175 RESID 16 (A): -2.490 0.140 1.348 0.397 1.012 -0.713 RESID 17 (V): -0.711 -0.072 1.009 1.332 0.382 -0.270 RESID 18 (Q): 0.094 -0.001 1.390 0.427 0.708 0.375 RESID 19 (F): -0.991 0.306 -0.308 -1.236 -2.396 0.179 RESID 20 (Q): 0.632 0.048 0.252 -0.031 -0.687 0.221 RESID 21 (Q): -0.071 -0.026 0.256 0.538 -0.288 0.034 RESID 22 (Y): -2.070 -0.079 0.565 1.399 0.317 -0.096 RESID 23 (A): -1.165 0.046 0.613 0.623 0.314 -0.056 RESID 24 (A): -1.550 -0.202 -0.029 0.382 -0.530 0.124 RESID 25 (Q): -1.646 -0.003 -0.594 -0.738 -0.477 -0.416 RESID 26 (Q): 0.860 -0.134 0.105 -0.039 -0.313 -0.201 RESID 27 (Y): -3.202 0.218 -0.719 0.522 1.243 -0.404 RESID 28 (P): ----- 0.025 1.009 0.620 -1.060 ----- RESID 29 (G): -2.628 ----- -1.224 0.014 ----- 0.013 RESID 30 (N): -3.866 0.149 -1.273 -0.632 1.030 -0.323 RESID 31 (Y): 3.100 -0.562 0.485 1.172 0.710 0.587 RESID 32 (E): -0.129 0.109 0.719 1.097 1.383 1.033 RESID 33 (Q): -1.943 -0.131 0.494 -0.318 0.192 -0.131 RESID 34 (Q): -2.286 -0.235 -1.016 0.633 -1.101 -0.263 RESID 35 (Q): -3.531 -0.374 0.054 0.229 -0.339 -0.261 RESID 36 (I): -0.243 -0.103 0.162 -0.113 0.680 -0.568 RESID 37 (L): -0.285 0.238 0.155 -0.098 -0.260 -0.338 RESID 38 (I): -0.706 -0.175 -0.554 1.389 0.769 0.499 RESID 39 (R): -1.827 0.268 0.514 -0.637 -0.047 -0.658 RESID 40 (Q): 1.332 0.009 0.839 0.720 -0.101 0.080 RESID 41 (L): 0.172 -0.190 -0.315 0.116 -1.024 0.204 RESID 42 (Q): 0.340 0.065 1.141 0.643 -0.440 -0.123 RESID 43 (E): -0.608 0.168 0.730 -0.147 -0.191 -0.157 RESID 44 (Q): 1.231 0.043 0.649 0.205 0.041 0.103 RESID 45 (H): 0.642 -0.015 -0.818 1.055 1.744 0.799 RESID 46 (Y): -1.127 -0.167 -1.412 0.121 -0.783 -0.277 RESID 47 (Q): -1.489 -0.097 0.729 -0.353 -0.428 -0.466 RESID 48 (Q): -0.005 -0.102 -0.503 -0.013 -0.006 0.163 RESID 49 (Y): -0.614 -0.512 -1.347 0.692 0.841 0.435 RESID 50 (M): -2.847 0.448 1.726 -0.117 -1.509 -0.177 RESID 51 (Q): 0.009 0.193 0.449 -0.360 0.228 -0.382 RESID 52 (Q): -0.473 0.022 0.332 0.222 -0.380 0.240 RESID 53 (L): -0.098 0.025 1.019 -0.029 0.613 0.376 RESID 54 (Y): -0.886 0.414 0.008 -1.700 -0.617 -0.750 RESID 55 (Q): -0.554 -0.154 0.501 -0.254 -0.489 -0.002 RESID 56 (V): 0.740 0.134 0.150 -0.346 0.556 0.203 RESID 57 (Q): 1.486 0.006 0.369 0.401 0.155 0.010 RESID 58 (L): -0.357 0.122 1.078 0.478 0.679 -0.102 RESID 59 (A): 0.325 0.292 0.608 -0.746 -0.096 -0.215 RESID 60 (Q): 1.259 0.132 -0.157 -0.323 0.136 0.324 RESID 61 (Q): 0.027 0.190 -0.381 -0.988 0.025 0.098 RESID 62 (Q): 0.081 0.075 -0.795 -0.862 0.377 -0.340 RESID 63 (A): 1.547 0.075 0.171 -0.353 0.209 0.112 RESID 64 (A): 0.200 0.032 -0.032 -0.300 -0.602 0.219 RESID 65 (L): -0.619 0.043 0.144 -0.695 0.256 -0.142 RESID 66 (Q): 3.532 0.353 0.467 -0.916 2.654 -0.135 RESID 67 (K): 2.761 -0.100 0.360 0.809 0.235 0.021 RESID 68 (Q): 4.286 0.392 0.688 -0.832 2.264 -0.133 DATA CS_STAT_INFO N RMS: 1.793 ppm Count: 65 Average Difference: 0.233 +/- 1.791 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 68 Average Difference: -0.025 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.784 ppm Count: 67 Average Difference: -0.188 +/- 0.767 ppm DATA CS_STAT_INFO CA RMS: 0.768 ppm Count: 67 Average Difference: -0.083 +/- 0.770 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 66 Average Difference: -0.149 +/- 0.913 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 65 Average Difference: 0.005 +/- 0.371 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.100 0.347 RESID 2 (Q): C 176.144 176.144 177.046 -0.902 RESID 2 (Q): CA 56.209 56.209 58.189 -1.980 RESID 2 (Q): CB 29.459 29.459 28.234 1.225 RESID 3 (Q): N 122.052 122.052 118.885 3.167 RESID 3 (Q): HA 4.323 4.323 4.266 0.057 RESID 3 (Q): C 176.988 176.988 178.335 -1.347 RESID 3 (Q): CA 57.403 57.403 58.222 -0.819 RESID 3 (Q): CB 29.239 29.239 28.386 0.853 RESID 3 (Q): H 8.780 8.780 8.524 0.256 RESID 4 (K): N 121.855 121.855 120.047 1.808 RESID 4 (K): HA 4.004 4.004 4.058 -0.054 RESID 4 (K): C 177.638 177.638 178.465 -0.827 RESID 4 (K): CA 60.239 60.239 59.353 0.886 RESID 4 (K): CB 32.699 32.699 32.133 0.566 RESID 4 (K): H 8.528 8.528 7.731 0.796 RESID 5 (Q): N 116.397 116.397 117.721 -1.324 RESID 5 (Q): HA 3.941 3.941 3.919 0.022 RESID 5 (Q): C 178.761 178.761 178.318 0.443 RESID 5 (Q): CA 59.349 59.349 59.050 0.299 RESID 5 (Q): CB 27.950 27.950 28.422 -0.472 RESID 5 (Q): H 8.223 8.223 7.732 0.491 RESID 6 (Q): N 119.262 119.262 118.893 0.369 RESID 6 (Q): HA 4.128 4.128 4.140 -0.012 RESID 6 (Q): C 179.018 179.018 178.226 0.792 RESID 6 (Q): CA 59.089 59.089 58.540 0.549 RESID 6 (Q): CB 28.710 28.710 28.128 0.582 RESID 6 (Q): H 7.848 7.848 7.750 0.098 RESID 7 (I): N 121.296 121.296 121.683 -0.387 RESID 7 (I): HA 3.583 3.583 3.859 -0.276 RESID 7 (I): C 177.833 177.833 178.156 -0.323 RESID 7 (I): CA 65.129 65.129 63.109 2.020 RESID 7 (I): CB 38.206 38.206 37.165 1.041 RESID 7 (I): H 8.095 8.095 7.309 0.786 RESID 8 (M): N 117.603 117.603 118.686 -1.083 RESID 8 (M): HA 3.985 3.985 4.051 -0.066 RESID 8 (M): C 177.355 177.355 178.831 -1.476 RESID 8 (M): CA 59.932 59.932 59.559 0.373 RESID 8 (M): CB 32.721 32.721 32.033 0.688 RESID 8 (M): H 8.672 8.672 8.317 0.355 RESID 9 (A): N 118.774 118.774 121.537 -2.763 RESID 9 (A): HA 4.046 4.046 4.060 -0.014 RESID 9 (A): C 180.546 180.546 179.292 1.254 RESID 9 (A): CA 55.385 55.385 55.015 0.370 RESID 9 (A): CB 17.898 17.898 18.020 -0.122 RESID 9 (A): H 7.795 7.795 7.999 -0.204 RESID 10 (A): N 120.854 120.854 121.379 -0.525 RESID 10 (A): HA 4.205 4.205 4.107 0.098 RESID 10 (A): C 181.200 181.200 179.570 1.630 RESID 10 (A): CA 55.012 55.012 54.737 0.275 RESID 10 (A): CB 19.261 19.261 18.331 0.930 RESID 10 (A): H 7.438 7.438 7.631 -0.193 RESID 11 (L): N 120.775 120.775 118.478 2.297 RESID 11 (L): HA 3.748 3.748 3.772 -0.024 RESID 11 (L): C 179.041 179.041 179.082 -0.041 RESID 11 (L): CA 58.346 58.346 57.774 0.572 RESID 11 (L): CB 39.977 39.977 41.168 -1.191 RESID 11 (L): H 8.757 8.757 8.596 0.161 RESID 12 (N): N 116.313 116.313 116.792 -0.479 RESID 12 (N): HA 4.564 4.564 4.480 0.084 RESID 12 (N): C 178.900 178.900 176.103 2.797 RESID 12 (N): CA 54.065 54.065 56.431 -2.366 RESID 12 (N): CB 36.993 36.993 38.539 -1.546 RESID 12 (N): H 8.850 8.850 7.913 0.937 RESID 13 (S): N 114.747 114.747 114.414 0.333 RESID 13 (S): HA 4.370 4.370 4.234 0.136 RESID 13 (S): C 176.515 176.515 176.939 -0.424 RESID 13 (S): CA 61.141 61.141 61.047 0.094 RESID 13 (S): CB 63.044 63.044 63.217 -0.173 RESID 13 (S): H 7.672 7.672 7.467 0.205 RESID 14 (Q): N 119.954 119.954 118.648 1.306 RESID 14 (Q): HA 4.218 4.218 4.153 0.065 RESID 14 (Q): C 178.208 178.208 177.098 1.110 RESID 14 (Q): CA 57.749 57.749 57.993 -0.244 RESID 14 (Q): CB 28.700 28.700 28.665 0.035 RESID 14 (Q): H 7.573 7.573 7.836 -0.263 RESID 15 (T): N 107.493 107.493 107.539 -0.046 RESID 15 (T): HA 3.899 3.899 4.362 -0.463 RESID 15 (T): C 174.683 174.683 174.540 0.143 RESID 15 (T): CA 61.551 61.551 60.208 1.343 RESID 15 (T): CB 69.226 69.226 69.079 0.147 RESID 15 (T): H 7.741 7.741 7.397 0.344 RESID 16 (A): N 124.034 124.034 126.196 -2.162 RESID 16 (A): HA 4.135 4.135 4.027 0.108 RESID 16 (A): C 179.899 179.899 178.658 1.241 RESID 16 (A): CA 56.207 56.207 55.694 0.513 RESID 16 (A): CB 18.724 18.724 18.270 0.454 RESID 16 (A): H 6.873 6.873 7.520 -0.647 RESID 17 (V): N 117.150 117.150 118.014 -0.864 RESID 17 (V): HA 3.714 3.714 3.745 -0.031 RESID 17 (V): C 178.537 178.537 177.438 1.099 RESID 17 (V): CA 66.508 66.508 65.186 1.322 RESID 17 (V): CB 31.693 31.693 31.743 -0.050 RESID 17 (V): H 8.162 8.162 8.456 -0.294 RESID 18 (Q): N 119.489 119.489 119.082 0.407 RESID 18 (Q): HA 4.057 4.057 4.083 -0.026 RESID 18 (Q): C 180.429 180.429 178.651 1.778 RESID 18 (Q): CA 59.699 59.699 59.270 0.429 RESID 18 (Q): CB 29.186 29.186 28.580 0.606 RESID 18 (Q): H 8.451 8.451 8.093 0.358 RESID 19 (F): N 117.940 117.940 118.886 -0.946 RESID 19 (F): HA 4.830 4.830 4.480 0.350 RESID 19 (F): C 177.858 177.858 178.254 -0.396 RESID 19 (F): CA 57.029 57.029 58.560 -1.531 RESID 19 (F): CB 35.905 35.905 38.217 -2.312 RESID 19 (F): H 8.924 8.924 8.827 0.097 RESID 20 (Q): N 120.297 120.297 119.517 0.780 RESID 20 (Q): HA 4.106 4.106 4.002 0.104 RESID 20 (Q): C 178.986 178.986 178.726 0.260 RESID 20 (Q): CA 59.563 59.563 59.773 -0.210 RESID 20 (Q): CB 27.895 27.895 28.576 -0.681 RESID 20 (Q): H 8.264 8.264 8.240 0.024 RESID 21 (Q): N 118.595 118.595 119.028 -0.433 RESID 21 (Q): HA 4.082 4.082 4.102 -0.020 RESID 21 (Q): C 178.806 178.806 178.517 0.289 RESID 21 (Q): CA 59.170 59.170 58.804 0.366 RESID 21 (Q): CB 28.196 28.196 28.936 -0.740 RESID 21 (Q): H 8.527 8.527 8.454 0.073 RESID 22 (Y): N 119.594 119.594 121.319 -1.725 RESID 22 (Y): HA 4.247 4.247 4.147 0.100 RESID 22 (Y): C 177.789 177.789 176.872 0.917 RESID 22 (Y): CA 61.712 61.712 60.649 1.063 RESID 22 (Y): CB 38.724 38.724 38.334 0.390 RESID 22 (Y): H 7.843 7.843 7.992 -0.149 RESID 23 (A): N 120.663 120.663 121.253 -0.590 RESID 23 (A): HA 3.857 3.857 3.750 0.107 RESID 23 (A): C 179.319 179.319 178.779 0.540 RESID 23 (A): CA 55.589 55.589 55.002 0.587 RESID 23 (A): CB 18.482 18.482 18.188 0.294 RESID 23 (A): H 8.612 8.612 8.615 -0.003 RESID 24 (A): N 119.002 119.002 120.888 -1.886 RESID 24 (A): HA 3.938 3.938 4.108 -0.170 RESID 24 (A): C 178.987 178.987 178.954 0.033 RESID 24 (A): CA 54.317 54.317 54.378 -0.061 RESID 24 (A): CB 17.891 17.891 18.764 -0.873 RESID 24 (A): H 8.168 8.168 8.067 0.101 RESID 25 (Q): N 115.599 115.599 116.349 -0.750 RESID 25 (Q): HA 4.004 4.004 4.048 -0.044 RESID 25 (Q): C 177.818 177.818 177.871 -0.053 RESID 25 (Q): CA 57.454 57.454 57.878 -0.424 RESID 25 (Q): CB 28.455 28.455 28.649 -0.194 RESID 25 (Q): H 7.300 7.300 7.640 -0.340 RESID 26 (Q): N 116.989 116.989 117.499 -0.510 RESID 26 (Q): HA 3.704 3.704 3.892 -0.188 RESID 26 (Q): C 175.979 175.979 175.838 0.141 RESID 26 (Q): CA 56.788 56.788 56.863 -0.075 RESID 26 (Q): CB 29.080 29.080 29.720 -0.639 RESID 26 (Q): H 7.401 7.401 7.438 -0.037 RESID 27 (Y): N 114.712 114.712 117.062 -2.350 RESID 27 (Y): HA 5.078 5.078 4.925 0.153 RESID 27 (Y): C 172.931 172.931 173.542 -0.611 RESID 27 (Y): CA 55.167 55.167 54.911 0.256 RESID 27 (Y): CB 39.660 39.660 38.620 1.040 RESID 27 (Y): H 7.675 7.675 8.054 -0.379 RESID 28 (P): HA 4.362 4.362 4.478 -0.116 RESID 28 (P): C 179.333 179.333 177.969 1.364 RESID 28 (P): CA 64.394 64.394 64.093 0.301 RESID 28 (P): CB 31.254 31.254 31.894 -0.640 RESID 29 (G): N 110.091 110.091 112.937 -2.846 RESID 29 (G): C 173.218 173.218 174.589 -1.371 RESID 29 (G): CA 45.912 45.912 45.287 0.625 RESID 29 (G): H 8.826 8.826 8.838 -0.012 RESID 30 (N): N 118.603 118.603 122.272 -3.669 RESID 30 (N): HA 4.999 4.999 4.865 0.134 RESID 30 (N): C 173.977 173.977 174.869 -0.892 RESID 30 (N): CA 51.185 51.185 52.440 -1.255 RESID 30 (N): CB 38.426 38.426 37.756 0.670 RESID 30 (N): H 7.293 7.293 7.801 -0.508 RESID 31 (Y): N 125.240 125.240 126.526 -1.286 RESID 31 (Y): HA 3.898 3.898 4.043 -0.145 RESID 31 (Y): C 177.343 177.343 176.467 0.876 RESID 31 (Y): CA 61.811 61.811 62.773 -0.962 RESID 31 (Y): CB 38.357 38.357 38.762 -0.405 RESID 31 (Y): H 8.509 8.509 8.017 0.492 RESID 32 (E): N 118.993 118.993 116.552 2.441 RESID 32 (E): HA 3.900 3.900 3.516 0.384 RESID 32 (E): C 179.549 179.549 178.570 0.979 RESID 32 (E): CA 60.112 60.112 59.306 0.806 RESID 32 (E): CB 29.168 29.168 27.983 1.185 RESID 32 (E): H 8.714 8.714 8.687 0.027 RESID 33 (Q): N 117.037 117.037 118.846 -1.809 RESID 33 (Q): HA 3.733 3.733 3.859 -0.126 RESID 33 (Q): C 179.119 179.119 178.551 0.568 RESID 33 (Q): CA 57.702 57.702 58.205 -0.503 RESID 33 (Q): CB 27.626 27.626 27.513 0.113 RESID 33 (Q): H 7.536 7.536 8.281 -0.745 RESID 34 (Q): N 117.723 117.723 119.716 -1.993 RESID 34 (Q): HA 3.811 3.811 3.987 -0.176 RESID 34 (Q): C 177.634 177.634 178.512 -0.878 RESID 34 (Q): CA 60.165 60.165 59.373 0.792 RESID 34 (Q): CB 27.501 27.501 28.553 -1.052 RESID 34 (Q): H 7.968 7.968 8.261 -0.293 RESID 35 (Q): N 115.293 115.293 118.902 -3.609 RESID 35 (Q): HA 3.791 3.791 3.991 -0.200 RESID 35 (Q): C 178.757 178.757 178.597 0.160 RESID 35 (Q): CA 58.610 58.610 58.321 0.289 RESID 35 (Q): CB 28.205 28.205 28.141 0.064 RESID 35 (Q): H 7.870 7.870 7.887 -0.017 RESID 36 (I): N 120.769 120.769 120.704 0.065 RESID 36 (I): HA 3.564 3.564 3.611 -0.047 RESID 36 (I): C 178.273 178.273 178.016 0.257 RESID 36 (I): CA 65.236 65.236 65.299 -0.063 RESID 36 (I): CB 38.373 38.373 37.663 0.710 RESID 36 (I): H 7.503 7.503 8.017 -0.514 RESID 37 (L): N 121.056 121.056 121.114 -0.058 RESID 37 (L): HA 4.309 4.309 4.013 0.296 RESID 37 (L): C 178.348 178.348 178.237 0.111 RESID 37 (L): CA 57.734 57.734 57.797 -0.063 RESID 37 (L): CB 41.516 41.516 41.615 -0.099 RESID 37 (L): H 7.678 7.678 7.835 -0.157 RESID 38 (I): N 119.334 119.334 119.694 -0.360 RESID 38 (I): HA 3.341 3.341 3.536 -0.195 RESID 38 (I): C 177.371 177.371 177.971 -0.600 RESID 38 (I): CA 67.085 67.085 65.572 1.513 RESID 38 (I): CB 38.349 38.349 37.504 0.845 RESID 38 (I): H 8.702 8.702 8.262 0.440 RESID 39 (R): N 117.798 117.798 119.857 -2.059 RESID 39 (R): HA 4.215 4.215 3.972 0.243 RESID 39 (R): C 179.555 179.555 179.039 0.516 RESID 39 (R): CA 59.459 59.459 59.905 -0.446 RESID 39 (R): CB 29.752 29.752 29.735 0.017 RESID 39 (R): H 7.739 7.739 8.274 -0.535 RESID 40 (Q): N 119.432 119.432 118.617 0.815 RESID 40 (Q): HA 4.137 4.137 4.126 0.011 RESID 40 (Q): C 179.522 179.522 178.855 0.667 RESID 40 (Q): CA 59.260 59.260 58.353 0.907 RESID 40 (Q): CB 28.358 28.358 28.395 -0.037 RESID 40 (Q): H 7.811 7.811 7.802 0.009 RESID 41 (L): N 121.592 121.592 120.561 1.031 RESID 41 (L): HA 3.687 3.687 3.754 -0.067 RESID 41 (L): C 178.974 178.974 179.362 -0.388 RESID 41 (L): CA 57.963 57.963 57.749 0.214 RESID 41 (L): CB 39.852 39.852 41.028 -1.176 RESID 41 (L): H 8.648 8.648 8.493 0.155 RESID 42 (Q): N 119.054 119.054 117.981 1.073 RESID 42 (Q): HA 4.544 4.544 4.539 0.005 RESID 42 (Q): C 180.176 180.176 178.998 1.178 RESID 42 (Q): CA 59.234 59.234 58.370 0.864 RESID 42 (Q): CB 27.920 27.920 28.370 -0.450 RESID 42 (Q): H 8.641 8.641 8.709 -0.068 RESID 43 (E): N 121.517 121.517 122.181 -0.664 RESID 43 (E): HA 4.236 4.236 4.059 0.177 RESID 43 (E): C 179.721 179.721 178.915 0.806 RESID 43 (E): CA 59.667 59.667 59.940 -0.273 RESID 43 (E): CB 29.258 29.258 29.402 -0.144 RESID 43 (E): H 8.111 8.111 8.177 -0.066 RESID 44 (Q): N 119.240 119.240 118.193 1.047 RESID 44 (Q): HA 4.116 4.116 4.087 0.029 RESID 44 (Q): C 179.012 179.012 178.421 0.591 RESID 44 (Q): CA 59.149 59.149 58.859 0.290 RESID 44 (Q): CB 28.854 28.854 28.945 -0.091 RESID 44 (Q): H 8.372 8.372 7.859 0.513 RESID 45 (H): N 121.705 121.705 121.057 0.648 RESID 45 (H): HA 4.280 4.280 4.300 -0.020 RESID 45 (H): C 176.395 176.395 177.287 -0.892 RESID 45 (H): CA 60.359 60.359 59.280 1.079 RESID 45 (H): CB 32.325 32.325 30.597 1.728 RESID 45 (H): H 9.472 9.472 8.449 1.023 RESID 46 (Y): N 119.039 119.039 120.334 -1.295 RESID 46 (Y): HA 3.849 3.849 4.015 -0.166 RESID 46 (Y): C 176.664 176.664 178.015 -1.351 RESID 46 (Y): CA 62.251 62.251 62.144 0.107 RESID 46 (Y): CB 37.672 37.672 38.469 -0.797 RESID 46 (Y): H 8.253 8.253 8.682 -0.429 RESID 47 (Q): N 116.407 116.407 117.729 -1.322 RESID 47 (Q): HA 3.784 3.784 3.802 -0.018 RESID 47 (Q): C 179.048 179.048 178.302 0.746 RESID 47 (Q): CA 58.949 58.949 59.240 -0.291 RESID 47 (Q): CB 28.181 28.181 28.564 -0.383 RESID 47 (Q): H 7.814 7.814 8.399 -0.585 RESID 48 (Q): N 119.803 119.803 120.087 -0.284 RESID 48 (Q): HA 3.977 3.977 4.088 -0.111 RESID 48 (Q): C 177.741 177.741 178.164 -0.423 RESID 48 (Q): CA 58.314 58.314 58.414 -0.100 RESID 48 (Q): CB 28.328 28.328 28.357 -0.029 RESID 48 (Q): H 8.645 8.645 8.389 0.256 RESID 49 (Y): N 121.342 121.342 121.469 -0.127 RESID 49 (Y): HA 3.640 3.640 4.127 -0.487 RESID 49 (Y): C 176.021 176.021 177.552 -1.531 RESID 49 (Y): CA 62.109 62.109 61.321 0.788 RESID 49 (Y): CB 38.907 38.907 38.163 0.744 RESID 49 (Y): H 9.105 9.105 8.470 0.635 RESID 50 (M): N 115.522 115.522 118.529 -3.007 RESID 50 (M): HA 4.040 4.040 3.673 0.367 RESID 50 (M): C 179.841 179.841 178.322 1.519 RESID 50 (M): CA 56.623 56.623 56.534 0.089 RESID 50 (M): CB 30.099 30.099 31.650 -1.551 RESID 50 (M): H 8.060 8.060 8.342 -0.282 RESID 51 (Q): N 118.942 118.942 118.737 0.205 RESID 51 (Q): HA 4.065 4.065 3.840 0.225 RESID 51 (Q): C 178.707 178.707 178.390 0.317 RESID 51 (Q): CA 58.941 58.941 59.149 -0.208 RESID 51 (Q): CB 28.489 28.489 28.468 0.021 RESID 51 (Q): H 7.830 7.830 8.424 -0.594 RESID 52 (Q): N 119.210 119.210 120.045 -0.835 RESID 52 (Q): HA 4.057 4.057 4.258 -0.201 RESID 52 (Q): C 178.738 178.738 178.651 0.087 RESID 52 (Q): CA 58.749 58.749 58.286 0.463 RESID 52 (Q): CB 28.403 28.403 28.525 -0.122 RESID 52 (Q): H 8.187 8.187 8.162 0.025 RESID 53 (L): N 121.233 121.233 121.075 0.158 RESID 53 (L): HA 3.841 3.841 3.883 -0.042 RESID 53 (L): C 179.191 179.191 177.986 1.205 RESID 53 (L): CA 57.745 57.745 57.646 0.099 RESID 53 (L): CB 41.866 41.866 41.281 0.585 RESID 53 (L): H 8.441 8.441 8.124 0.317 RESID 54 (Y): N 118.505 118.505 119.589 -1.084 RESID 54 (Y): HA 4.318 4.318 3.898 0.420 RESID 54 (Y): C 177.535 177.535 177.521 0.014 RESID 54 (Y): CA 60.477 60.477 62.251 -1.774 RESID 54 (Y): CB 37.786 37.786 38.462 -0.676 RESID 54 (Y): H 7.819 7.819 8.344 -0.525 RESID 55 (Q): N 117.299 117.299 117.877 -0.578 RESID 55 (Q): HA 3.899 3.899 4.017 -0.118 RESID 55 (Q): C 179.041 179.041 178.563 0.478 RESID 55 (Q): CA 58.709 58.709 59.028 -0.319 RESID 55 (Q): CB 28.215 28.215 28.634 -0.419 RESID 55 (Q): H 7.735 7.735 7.834 -0.099 RESID 56 (V): N 120.879 120.879 119.851 1.028 RESID 56 (V): HA 3.792 3.792 3.677 0.115 RESID 56 (V): C 178.262 178.262 178.064 0.198 RESID 56 (V): CA 65.942 65.942 66.304 -0.362 RESID 56 (V): CB 31.879 31.879 31.419 0.459 RESID 56 (V): H 8.014 8.014 7.637 0.377 RESID 57 (Q): N 120.513 120.513 119.432 1.081 RESID 57 (Q): HA 4.060 4.060 4.044 0.016 RESID 57 (Q): C 178.772 178.772 178.275 0.497 RESID 57 (Q): CA 58.616 58.616 58.121 0.495 RESID 57 (Q): CB 27.985 27.985 27.742 0.243 RESID 57 (Q): H 8.103 8.103 8.071 0.032 RESID 58 (L): N 121.244 121.244 121.518 -0.274 RESID 58 (L): HA 4.005 4.005 3.910 0.095 RESID 58 (L): C 179.134 179.134 178.202 0.932 RESID 58 (L): CA 57.506 57.506 57.280 0.226 RESID 58 (L): CB 41.803 41.803 41.228 0.575 RESID 58 (L): H 8.176 8.176 8.069 0.107 RESID 59 (A): N 121.608 121.608 120.953 0.655 RESID 59 (A): HA 4.165 4.165 3.876 0.289 RESID 59 (A): C 180.497 180.497 179.954 0.543 RESID 59 (A): CA 54.582 54.582 55.235 -0.653 RESID 59 (A): CB 18.053 18.053 18.101 -0.048 RESID 59 (A): H 7.833 7.833 7.958 -0.125 RESID 60 (Q): N 118.335 118.335 117.338 0.997 RESID 60 (Q): HA 4.148 4.148 3.973 0.175 RESID 60 (Q): C 178.334 178.334 178.413 -0.079 RESID 60 (Q): CA 57.977 57.977 58.666 -0.689 RESID 60 (Q): CB 28.435 28.435 28.628 -0.194 RESID 60 (Q): H 8.081 8.081 7.771 0.310 RESID 61 (Q): N 120.206 120.206 120.102 0.104 RESID 61 (Q): HA 4.162 4.162 3.969 0.193 RESID 61 (Q): C 178.002 178.002 178.452 -0.450 RESID 61 (Q): CA 57.905 57.905 59.075 -1.170 RESID 61 (Q): CB 28.579 28.579 28.540 0.039 RESID 61 (Q): H 8.111 8.111 7.941 0.170 RESID 62 (Q): N 118.980 118.980 117.926 1.054 RESID 62 (Q): HA 4.129 4.129 4.071 0.058 RESID 62 (Q): C 177.624 177.624 178.257 -0.633 RESID 62 (Q): CA 57.636 57.636 58.478 -0.842 RESID 62 (Q): CB 28.636 28.636 28.482 0.154 RESID 62 (Q): H 8.203 8.203 8.533 -0.330 RESID 63 (A): N 122.712 122.712 121.629 1.083 RESID 63 (A): HA 4.206 4.206 4.108 0.098 RESID 63 (A): C 178.922 178.922 178.735 0.187 RESID 63 (A): CA 53.896 53.896 54.215 -0.319 RESID 63 (A): CB 18.459 18.459 18.358 0.101 RESID 63 (A): H 8.004 8.004 7.971 0.033 RESID 64 (A): N 120.813 120.813 120.331 0.482 RESID 64 (A): HA 4.232 4.232 4.162 0.070 RESID 64 (A): C 178.732 178.732 178.515 0.217 RESID 64 (A): CA 53.516 53.516 54.132 -0.616 RESID 64 (A): CB 18.630 18.630 19.218 -0.588 RESID 64 (A): H 7.837 7.837 7.643 0.194 RESID 65 (L): N 119.196 119.196 117.697 1.499 RESID 65 (L): HA 4.257 4.257 4.449 -0.192 RESID 65 (L): C 178.038 178.038 177.719 0.319 RESID 65 (L): CA 55.822 55.822 55.583 0.239 RESID 65 (L): CB 42.264 42.264 42.419 -0.155 RESID 65 (L): H 7.765 7.765 7.456 0.309 RESID 66 (Q): N 119.365 119.365 113.694 5.671 RESID 66 (Q): HA 4.275 4.275 4.113 0.162 RESID 66 (Q): C 176.120 176.120 175.130 0.990 RESID 66 (Q): CA 56.067 56.067 56.991 -0.924 RESID 66 (Q): CB 29.132 29.132 27.281 1.851 RESID 66 (Q): H 7.967 7.967 8.035 -0.068 RESID 67 (K): N 121.521 121.521 119.069 2.452 RESID 67 (K): HA 4.309 4.309 4.398 -0.089 RESID 67 (K): C 176.437 176.437 175.651 0.786 RESID 67 (K): CA 56.389 56.389 55.404 0.985 RESID 67 (K): CB 33.041 33.041 32.561 0.480 RESID 67 (K): H 8.053 8.053 7.981 0.072 RESID 68 (Q): N 121.970 121.970 123.027 -1.057 RESID 68 (Q): HA 4.339 4.339 4.041 0.298 RESID 68 (Q): C 175.120 175.120 175.707 -0.587 RESID 68 (Q): CA 56.000 56.000 56.355 -0.355 RESID 68 (Q): CB 29.498 29.498 28.323 1.175 RESID 68 (Q): H 8.314 8.314 8.652 -0.338 N HA C CA CB H RESID 3 (Q): 3.167 0.057 -1.347 -0.819 0.853 0.256 RESID 4 (K): 1.808 -0.054 -0.827 0.886 0.566 0.796 RESID 5 (Q): -1.324 0.022 0.443 0.299 -0.472 0.491 RESID 6 (Q): 0.369 -0.012 0.792 0.549 0.582 0.098 RESID 7 (I): -0.387 -0.276 -0.323 2.020 1.041 0.786 RESID 8 (M): -1.083 -0.066 -1.476 0.373 0.688 0.355 RESID 9 (A): -2.763 -0.014 1.254 0.370 -0.122 -0.204 RESID 10 (A): -0.525 0.098 1.630 0.275 0.930 -0.193 RESID 11 (L): 2.297 -0.024 -0.041 0.572 -1.191 0.161 RESID 12 (N): -0.479 0.084 2.797 -2.366 -1.546 0.937 RESID 13 (S): 0.333 0.136 -0.424 0.094 -0.173 0.205 RESID 14 (Q): 1.306 0.065 1.110 -0.244 0.035 -0.263 RESID 15 (T): -0.046 -0.463 0.143 1.343 0.147 0.344 RESID 16 (A): -2.162 0.108 1.241 0.513 0.454 -0.647 RESID 17 (V): -0.864 -0.031 1.099 1.322 -0.050 -0.294 RESID 18 (Q): 0.407 -0.026 1.778 0.429 0.606 0.358 RESID 19 (F): -0.946 0.350 -0.396 -1.531 -2.312 0.097 RESID 20 (Q): 0.780 0.104 0.260 -0.210 -0.681 0.024 RESID 21 (Q): -0.433 -0.020 0.289 0.366 -0.740 0.073 RESID 22 (Y): -1.725 0.100 0.917 1.063 0.390 -0.149 RESID 23 (A): -0.590 0.107 0.540 0.587 0.294 -0.003 RESID 24 (A): -1.886 -0.170 0.033 -0.061 -0.873 0.101 RESID 25 (Q): -0.750 -0.044 -0.053 -0.424 -0.194 -0.340 RESID 26 (Q): -0.510 -0.188 0.141 -0.075 -0.639 -0.037 RESID 27 (Y): -2.350 0.153 -0.611 0.256 1.040 -0.379 RESID 28 (P): ----- -0.116 1.364 0.301 -0.640 ----- RESID 29 (G): -2.846 ----- -1.371 0.625 ----- -0.012 RESID 30 (N): -3.669 0.134 -0.892 -1.255 0.670 -0.508 RESID 31 (Y): -1.286 -0.145 0.876 -0.962 -0.405 0.492 RESID 32 (E): 2.441 0.384 0.979 0.806 1.185 0.027 RESID 33 (Q): -1.809 -0.126 0.568 -0.503 0.113 -0.745 RESID 34 (Q): -1.993 -0.176 -0.878 0.792 -1.052 -0.293 RESID 35 (Q): -3.609 -0.200 0.160 0.289 0.064 -0.017 RESID 36 (I): 0.065 -0.047 0.257 -0.063 0.710 -0.514 RESID 37 (L): -0.058 0.296 0.111 -0.063 -0.099 -0.157 RESID 38 (I): -0.360 -0.195 -0.600 1.513 0.845 0.440 RESID 39 (R): -2.059 0.243 0.516 -0.446 0.017 -0.535 RESID 40 (Q): 0.815 0.011 0.667 0.907 -0.037 0.009 RESID 41 (L): 1.031 -0.067 -0.388 0.214 -1.176 0.155 RESID 42 (Q): 1.073 0.005 1.178 0.864 -0.450 -0.068 RESID 43 (E): -0.664 0.177 0.806 -0.273 -0.144 -0.066 RESID 44 (Q): 1.047 0.029 0.591 0.290 -0.091 0.513 RESID 45 (H): 0.648 -0.020 -0.892 1.079 1.728 1.023 RESID 46 (Y): -1.295 -0.166 -1.351 0.107 -0.797 -0.429 RESID 47 (Q): -1.322 -0.018 0.746 -0.291 -0.383 -0.585 RESID 48 (Q): -0.284 -0.111 -0.423 -0.100 -0.029 0.256 RESID 49 (Y): -0.127 -0.487 -1.531 0.788 0.744 0.635 RESID 50 (M): -3.007 0.367 1.519 0.089 -1.551 -0.282 RESID 51 (Q): 0.205 0.225 0.317 -0.208 0.021 -0.594 RESID 52 (Q): -0.835 -0.201 0.087 0.463 -0.122 0.025 RESID 53 (L): 0.158 -0.042 1.205 0.099 0.585 0.317 RESID 54 (Y): -1.084 0.420 0.014 -1.774 -0.676 -0.525 RESID 55 (Q): -0.578 -0.118 0.478 -0.319 -0.419 -0.099 RESID 56 (V): 1.028 0.115 0.198 -0.362 0.459 0.377 RESID 57 (Q): 1.081 0.016 0.497 0.495 0.243 0.032 RESID 58 (L): -0.274 0.095 0.932 0.226 0.575 0.107 RESID 59 (A): 0.655 0.289 0.543 -0.653 -0.048 -0.125 RESID 60 (Q): 0.997 0.175 -0.079 -0.689 -0.194 0.310 RESID 61 (Q): 0.104 0.193 -0.450 -1.170 0.039 0.170 RESID 62 (Q): 1.054 0.058 -0.633 -0.842 0.154 -0.330 RESID 63 (A): 1.083 0.098 0.187 -0.319 0.101 0.033 RESID 64 (A): 0.482 0.070 0.217 -0.616 -0.588 0.194 RESID 65 (L): 1.499 -0.192 0.319 0.239 -0.155 0.309 RESID 66 (Q): 5.671 0.162 0.990 -0.924 1.851 -0.068 RESID 67 (K): 2.452 -0.089 0.786 0.985 0.480 0.072 RESID 68 (Q): -1.057 0.298 -0.587 -0.355 1.175 -0.338 DATA CS_STAT_INFO N RMS: 1.634 ppm Count: 65 Average Difference: 0.200 +/- 1.634 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 68 Average Difference: -0.034 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 67 Average Difference: -0.225 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.816 ppm Count: 67 Average Difference: -0.039 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 0.769 ppm Count: 66 Average Difference: -0.039 +/- 0.774 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 65 Average Difference: -0.027 +/- 0.386 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.099 0.347 RESID 2 (Q): C 176.144 176.144 177.046 -0.902 RESID 2 (Q): CA 56.209 56.209 58.190 -1.981 RESID 2 (Q): CB 29.459 29.459 28.234 1.225 RESID 3 (Q): N 122.052 122.052 118.885 3.167 RESID 3 (Q): HA 4.323 4.323 4.267 0.056 RESID 3 (Q): C 176.988 176.988 178.336 -1.348 RESID 3 (Q): CA 57.403 57.403 58.222 -0.819 RESID 3 (Q): CB 29.239 29.239 28.386 0.853 RESID 3 (Q): H 8.780 8.780 8.524 0.256 RESID 4 (K): N 121.855 121.855 120.049 1.806 RESID 4 (K): HA 4.004 4.004 4.057 -0.053 RESID 4 (K): C 177.638 177.638 178.466 -0.828 RESID 4 (K): CA 60.239 60.239 59.356 0.883 RESID 4 (K): CB 32.699 32.699 32.133 0.566 RESID 4 (K): H 8.528 8.528 7.731 0.797 RESID 5 (Q): N 116.397 116.397 117.718 -1.321 RESID 5 (Q): HA 3.941 3.941 3.920 0.021 RESID 5 (Q): C 178.761 178.761 178.318 0.443 RESID 5 (Q): CA 59.349 59.349 59.050 0.299 RESID 5 (Q): CB 27.950 27.950 28.423 -0.473 RESID 5 (Q): H 8.223 8.223 7.732 0.491 RESID 6 (Q): N 119.262 119.262 118.890 0.372 RESID 6 (Q): HA 4.128 4.128 4.141 -0.013 RESID 6 (Q): C 179.018 179.018 178.223 0.795 RESID 6 (Q): CA 59.089 59.089 58.539 0.550 RESID 6 (Q): CB 28.710 28.710 28.128 0.581 RESID 6 (Q): H 7.848 7.848 7.751 0.097 RESID 7 (I): N 121.296 121.296 121.681 -0.385 RESID 7 (I): HA 3.583 3.583 3.861 -0.278 RESID 7 (I): C 177.833 177.833 178.154 -0.321 RESID 7 (I): CA 65.129 65.129 63.104 2.025 RESID 7 (I): CB 38.206 38.206 37.167 1.039 RESID 7 (I): H 8.095 8.095 7.309 0.786 RESID 8 (M): N 117.603 117.603 118.689 -1.086 RESID 8 (M): HA 3.985 3.985 4.052 -0.067 RESID 8 (M): C 177.355 177.355 178.830 -1.475 RESID 8 (M): CA 59.932 59.932 59.558 0.374 RESID 8 (M): CB 32.721 32.721 32.032 0.689 RESID 8 (M): H 8.672 8.672 8.318 0.354 RESID 9 (A): N 118.774 118.774 121.542 -2.768 RESID 9 (A): HA 4.046 4.046 4.060 -0.014 RESID 9 (A): C 180.546 180.546 179.291 1.255 RESID 9 (A): CA 55.385 55.385 55.016 0.369 RESID 9 (A): CB 17.898 17.898 18.020 -0.122 RESID 9 (A): H 7.795 7.795 7.997 -0.202 RESID 10 (A): N 120.854 120.854 121.374 -0.520 RESID 10 (A): HA 4.205 4.205 4.108 0.097 RESID 10 (A): C 181.200 181.200 179.570 1.630 RESID 10 (A): CA 55.012 55.012 54.736 0.276 RESID 10 (A): CB 19.261 19.261 18.332 0.929 RESID 10 (A): H 7.438 7.438 7.632 -0.194 RESID 11 (L): N 120.775 120.775 118.480 2.295 RESID 11 (L): HA 3.748 3.748 3.772 -0.024 RESID 11 (L): C 179.041 179.041 179.080 -0.039 RESID 11 (L): CA 58.346 58.346 57.772 0.574 RESID 11 (L): CB 39.977 39.977 41.169 -1.192 RESID 11 (L): H 8.757 8.757 8.595 0.162 RESID 12 (N): N 116.313 116.313 116.798 -0.485 RESID 12 (N): HA 4.564 4.564 4.480 0.084 RESID 12 (N): C 178.900 178.900 176.105 2.795 RESID 12 (N): CA 54.065 54.065 56.434 -2.369 RESID 12 (N): CB 36.993 36.993 38.539 -1.546 RESID 12 (N): H 8.850 8.850 7.914 0.936 RESID 13 (S): N 114.747 114.747 114.418 0.329 RESID 13 (S): HA 4.370 4.370 4.233 0.137 RESID 13 (S): C 176.515 176.515 176.939 -0.424 RESID 13 (S): CA 61.141 61.141 61.049 0.092 RESID 13 (S): CB 63.044 63.044 63.217 -0.173 RESID 13 (S): H 7.672 7.672 7.467 0.205 RESID 14 (Q): N 119.954 119.954 118.646 1.308 RESID 14 (Q): HA 4.218 4.218 4.153 0.065 RESID 14 (Q): C 178.208 178.208 177.099 1.109 RESID 14 (Q): CA 57.749 57.749 57.994 -0.245 RESID 14 (Q): CB 28.700 28.700 28.665 0.035 RESID 14 (Q): H 7.573 7.573 7.836 -0.263 RESID 15 (T): N 107.493 107.493 107.541 -0.048 RESID 15 (T): HA 3.899 3.899 4.362 -0.463 RESID 15 (T): C 174.683 174.683 174.542 0.141 RESID 15 (T): CA 61.551 61.551 60.212 1.339 RESID 15 (T): CB 69.226 69.226 69.079 0.147 RESID 15 (T): H 7.741 7.741 7.397 0.344 RESID 16 (A): N 124.034 124.034 126.195 -2.161 RESID 16 (A): HA 4.135 4.135 4.026 0.109 RESID 16 (A): C 179.899 179.899 178.659 1.240 RESID 16 (A): CA 56.207 56.207 55.693 0.514 RESID 16 (A): CB 18.724 18.724 18.269 0.455 RESID 16 (A): H 6.873 6.873 7.521 -0.648 RESID 17 (V): N 117.150 117.150 118.013 -0.863 RESID 17 (V): HA 3.714 3.714 3.745 -0.031 RESID 17 (V): C 178.537 178.537 177.440 1.097 RESID 17 (V): CA 66.508 66.508 65.188 1.320 RESID 17 (V): CB 31.693 31.693 31.742 -0.049 RESID 17 (V): H 8.162 8.162 8.457 -0.295 RESID 18 (Q): N 119.489 119.489 119.080 0.409 RESID 18 (Q): HA 4.057 4.057 4.083 -0.026 RESID 18 (Q): C 180.429 180.429 178.650 1.779 RESID 18 (Q): CA 59.699 59.699 59.270 0.429 RESID 18 (Q): CB 29.186 29.186 28.578 0.608 RESID 18 (Q): H 8.451 8.451 8.093 0.358 RESID 19 (F): N 117.940 117.940 118.884 -0.944 RESID 19 (F): HA 4.830 4.830 4.480 0.350 RESID 19 (F): C 177.858 177.858 178.253 -0.395 RESID 19 (F): CA 57.029 57.029 58.559 -1.530 RESID 19 (F): CB 35.905 35.905 38.218 -2.313 RESID 19 (F): H 8.924 8.924 8.826 0.098 RESID 20 (Q): N 120.297 120.297 119.513 0.784 RESID 20 (Q): HA 4.106 4.106 4.002 0.104 RESID 20 (Q): C 178.986 178.986 178.726 0.260 RESID 20 (Q): CA 59.563 59.563 59.770 -0.207 RESID 20 (Q): CB 27.895 27.895 28.576 -0.681 RESID 20 (Q): H 8.264 8.264 8.240 0.024 RESID 21 (Q): N 118.595 118.595 119.033 -0.438 RESID 21 (Q): HA 4.082 4.082 4.102 -0.020 RESID 21 (Q): C 178.806 178.806 178.516 0.290 RESID 21 (Q): CA 59.170 59.170 58.806 0.364 RESID 21 (Q): CB 28.196 28.196 28.935 -0.739 RESID 21 (Q): H 8.527 8.527 8.456 0.071 RESID 22 (Y): N 119.594 119.594 121.320 -1.726 RESID 22 (Y): HA 4.247 4.247 4.147 0.100 RESID 22 (Y): C 177.789 177.789 176.873 0.916 RESID 22 (Y): CA 61.712 61.712 60.650 1.062 RESID 22 (Y): CB 38.724 38.724 38.334 0.390 RESID 22 (Y): H 7.843 7.843 7.991 -0.148 RESID 23 (A): N 120.663 120.663 121.248 -0.585 RESID 23 (A): HA 3.857 3.857 3.750 0.107 RESID 23 (A): C 179.319 179.319 178.780 0.539 RESID 23 (A): CA 55.589 55.589 55.001 0.588 RESID 23 (A): CB 18.482 18.482 18.188 0.294 RESID 23 (A): H 8.612 8.612 8.614 -0.002 RESID 24 (A): N 119.002 119.002 120.888 -1.886 RESID 24 (A): HA 3.938 3.938 4.108 -0.170 RESID 24 (A): C 178.987 178.987 178.954 0.033 RESID 24 (A): CA 54.317 54.317 54.378 -0.061 RESID 24 (A): CB 17.891 17.891 18.764 -0.873 RESID 24 (A): H 8.168 8.168 8.065 0.103 RESID 25 (Q): N 115.599 115.599 116.343 -0.744 RESID 25 (Q): HA 4.004 4.004 4.049 -0.045 RESID 25 (Q): C 177.818 177.818 177.870 -0.052 RESID 25 (Q): CA 57.454 57.454 57.877 -0.423 RESID 25 (Q): CB 28.455 28.455 28.650 -0.195 RESID 25 (Q): H 7.300 7.300 7.641 -0.341 RESID 26 (Q): N 116.989 116.989 117.498 -0.509 RESID 26 (Q): HA 3.704 3.704 3.893 -0.189 RESID 26 (Q): C 175.979 175.979 175.836 0.143 RESID 26 (Q): CA 56.788 56.788 56.860 -0.072 RESID 26 (Q): CB 29.080 29.080 29.721 -0.641 RESID 26 (Q): H 7.401 7.401 7.438 -0.037 RESID 27 (Y): N 114.712 114.712 117.069 -2.357 RESID 27 (Y): HA 5.078 5.078 4.925 0.153 RESID 27 (Y): C 172.931 172.931 173.541 -0.610 RESID 27 (Y): CA 55.167 55.167 54.911 0.256 RESID 27 (Y): CB 39.660 39.660 38.622 1.038 RESID 27 (Y): H 7.675 7.675 8.055 -0.380 RESID 28 (P): HA 4.362 4.362 4.480 -0.118 RESID 28 (P): C 179.333 179.333 177.967 1.366 RESID 28 (P): CA 64.394 64.394 64.086 0.308 RESID 28 (P): CB 31.254 31.254 31.897 -0.643 RESID 29 (G): N 110.091 110.091 112.938 -2.847 RESID 29 (G): C 173.218 173.218 174.591 -1.373 RESID 29 (G): CA 45.912 45.912 45.285 0.627 RESID 29 (G): H 8.826 8.826 8.837 -0.011 RESID 30 (N): N 118.603 118.603 122.280 -3.677 RESID 30 (N): HA 4.999 4.999 4.865 0.134 RESID 30 (N): C 173.977 173.977 174.870 -0.893 RESID 30 (N): CA 51.185 51.185 52.443 -1.258 RESID 30 (N): CB 38.426 38.426 37.754 0.672 RESID 30 (N): H 7.293 7.293 7.802 -0.509 RESID 31 (Y): N 125.240 125.240 126.526 -1.286 RESID 31 (Y): HA 3.898 3.898 4.044 -0.146 RESID 31 (Y): C 177.343 177.343 176.469 0.874 RESID 31 (Y): CA 61.811 61.811 62.773 -0.962 RESID 31 (Y): CB 38.357 38.357 38.762 -0.405 RESID 31 (Y): H 8.509 8.509 8.015 0.494 RESID 32 (E): N 118.993 118.993 116.553 2.440 RESID 32 (E): HA 3.900 3.900 3.516 0.384 RESID 32 (E): C 179.549 179.549 178.571 0.978 RESID 32 (E): CA 60.112 60.112 59.307 0.805 RESID 32 (E): CB 29.168 29.168 27.982 1.186 RESID 32 (E): H 8.714 8.714 8.687 0.027 RESID 33 (Q): N 117.037 117.037 118.844 -1.807 RESID 33 (Q): HA 3.733 3.733 3.860 -0.127 RESID 33 (Q): C 179.119 179.119 178.552 0.567 RESID 33 (Q): CA 57.702 57.702 58.205 -0.503 RESID 33 (Q): CB 27.626 27.626 27.513 0.113 RESID 33 (Q): H 7.536 7.536 8.281 -0.745 RESID 34 (Q): N 117.723 117.723 119.719 -1.996 RESID 34 (Q): HA 3.811 3.811 3.987 -0.176 RESID 34 (Q): C 177.634 177.634 178.512 -0.878 RESID 34 (Q): CA 60.165 60.165 59.373 0.792 RESID 34 (Q): CB 27.501 27.501 28.553 -1.052 RESID 34 (Q): H 7.968 7.968 8.263 -0.295 RESID 35 (Q): N 115.293 115.293 118.898 -3.605 RESID 35 (Q): HA 3.791 3.791 3.991 -0.200 RESID 35 (Q): C 178.757 178.757 178.597 0.160 RESID 35 (Q): CA 58.610 58.610 58.323 0.287 RESID 35 (Q): CB 28.205 28.205 28.140 0.065 RESID 35 (Q): H 7.870 7.870 7.889 -0.019 RESID 36 (I): N 120.769 120.769 120.699 0.070 RESID 36 (I): HA 3.564 3.564 3.611 -0.047 RESID 36 (I): C 178.273 178.273 178.016 0.257 RESID 36 (I): CA 65.236 65.236 65.298 -0.062 RESID 36 (I): CB 38.373 38.373 37.662 0.711 RESID 36 (I): H 7.503 7.503 8.016 -0.513 RESID 37 (L): N 121.056 121.056 121.110 -0.054 RESID 37 (L): HA 4.309 4.309 4.013 0.296 RESID 37 (L): C 178.348 178.348 178.238 0.110 RESID 37 (L): CA 57.734 57.734 57.796 -0.062 RESID 37 (L): CB 41.516 41.516 41.616 -0.100 RESID 37 (L): H 7.678 7.678 7.832 -0.154 RESID 38 (I): N 119.334 119.334 119.699 -0.365 RESID 38 (I): HA 3.341 3.341 3.536 -0.195 RESID 38 (I): C 177.371 177.371 177.972 -0.601 RESID 38 (I): CA 67.085 67.085 65.575 1.510 RESID 38 (I): CB 38.349 38.349 37.503 0.846 RESID 38 (I): H 8.702 8.702 8.262 0.440 RESID 39 (R): N 117.798 117.798 119.851 -2.053 RESID 39 (R): HA 4.215 4.215 3.972 0.243 RESID 39 (R): C 179.555 179.555 179.040 0.515 RESID 39 (R): CA 59.459 59.459 59.904 -0.445 RESID 39 (R): CB 29.752 29.752 29.737 0.015 RESID 39 (R): H 7.739 7.739 8.274 -0.535 RESID 40 (Q): N 119.432 119.432 118.625 0.807 RESID 40 (Q): HA 4.137 4.137 4.126 0.011 RESID 40 (Q): C 179.522 179.522 178.855 0.667 RESID 40 (Q): CA 59.260 59.260 58.355 0.905 RESID 40 (Q): CB 28.358 28.358 28.394 -0.036 RESID 40 (Q): H 7.811 7.811 7.800 0.011 RESID 41 (L): N 121.592 121.592 120.561 1.031 RESID 41 (L): HA 3.687 3.687 3.753 -0.066 RESID 41 (L): C 178.974 178.974 179.363 -0.389 RESID 41 (L): CA 57.963 57.963 57.750 0.213 RESID 41 (L): CB 39.852 39.852 41.027 -1.175 RESID 41 (L): H 8.648 8.648 8.492 0.156 RESID 42 (Q): N 119.054 119.054 117.967 1.087 RESID 42 (Q): HA 4.544 4.544 4.540 0.004 RESID 42 (Q): C 180.176 180.176 178.995 1.181 RESID 42 (Q): CA 59.234 59.234 58.361 0.874 RESID 42 (Q): CB 27.920 27.920 28.372 -0.452 RESID 42 (Q): H 8.641 8.641 8.709 -0.068 RESID 43 (E): N 121.517 121.517 122.193 -0.676 RESID 43 (E): HA 4.236 4.236 4.059 0.177 RESID 43 (E): C 179.721 179.721 178.913 0.808 RESID 43 (E): CA 59.667 59.667 59.942 -0.275 RESID 43 (E): CB 29.258 29.258 29.401 -0.144 RESID 43 (E): H 8.111 8.111 8.178 -0.067 RESID 44 (Q): N 119.240 119.240 118.196 1.044 RESID 44 (Q): HA 4.116 4.116 4.087 0.029 RESID 44 (Q): C 179.012 179.012 178.420 0.592 RESID 44 (Q): CA 59.149 59.149 58.859 0.290 RESID 44 (Q): CB 28.854 28.854 28.944 -0.090 RESID 44 (Q): H 8.372 8.372 7.859 0.513 RESID 45 (H): N 121.705 121.705 121.058 0.647 RESID 45 (H): HA 4.280 4.280 4.300 -0.020 RESID 45 (H): C 176.395 176.395 177.286 -0.891 RESID 45 (H): CA 60.359 60.359 59.280 1.079 RESID 45 (H): CB 32.325 32.325 30.598 1.727 RESID 45 (H): H 9.472 9.472 8.449 1.023 RESID 46 (Y): N 119.039 119.039 120.334 -1.295 RESID 46 (Y): HA 3.849 3.849 4.016 -0.167 RESID 46 (Y): C 176.664 176.664 178.015 -1.351 RESID 46 (Y): CA 62.251 62.251 62.145 0.106 RESID 46 (Y): CB 37.672 37.672 38.471 -0.798 RESID 46 (Y): H 8.253 8.253 8.683 -0.430 RESID 47 (Q): N 116.407 116.407 117.732 -1.325 RESID 47 (Q): HA 3.784 3.784 3.803 -0.019 RESID 47 (Q): C 179.048 179.048 178.301 0.747 RESID 47 (Q): CA 58.949 58.949 59.239 -0.290 RESID 47 (Q): CB 28.181 28.181 28.565 -0.384 RESID 47 (Q): H 7.814 7.814 8.396 -0.582 RESID 48 (Q): N 119.803 119.803 120.093 -0.290 RESID 48 (Q): HA 3.977 3.977 4.088 -0.111 RESID 48 (Q): C 177.741 177.741 178.164 -0.423 RESID 48 (Q): CA 58.314 58.314 58.415 -0.101 RESID 48 (Q): CB 28.328 28.328 28.355 -0.027 RESID 48 (Q): H 8.645 8.645 8.389 0.256 RESID 49 (Y): N 121.342 121.342 121.469 -0.127 RESID 49 (Y): HA 3.640 3.640 4.125 -0.485 RESID 49 (Y): C 176.021 176.021 177.554 -1.533 RESID 49 (Y): CA 62.109 62.109 61.327 0.783 RESID 49 (Y): CB 38.907 38.907 38.162 0.745 RESID 49 (Y): H 9.105 9.105 8.472 0.633 RESID 50 (M): N 115.522 115.522 118.520 -2.998 RESID 50 (M): HA 4.040 4.040 3.673 0.367 RESID 50 (M): C 179.841 179.841 178.322 1.519 RESID 50 (M): CA 56.623 56.623 56.534 0.089 RESID 50 (M): CB 30.099 30.099 31.649 -1.550 RESID 50 (M): H 8.060 8.060 8.343 -0.283 RESID 51 (Q): N 118.942 118.942 118.737 0.205 RESID 51 (Q): HA 4.065 4.065 3.840 0.225 RESID 51 (Q): C 178.707 178.707 178.390 0.317 RESID 51 (Q): CA 58.941 58.941 59.149 -0.208 RESID 51 (Q): CB 28.489 28.489 28.467 0.022 RESID 51 (Q): H 7.830 7.830 8.424 -0.594 RESID 52 (Q): N 119.210 119.210 120.043 -0.833 RESID 52 (Q): HA 4.057 4.057 4.258 -0.201 RESID 52 (Q): C 178.738 178.738 178.652 0.086 RESID 52 (Q): CA 58.749 58.749 58.287 0.462 RESID 52 (Q): CB 28.403 28.403 28.525 -0.122 RESID 52 (Q): H 8.187 8.187 8.161 0.026 RESID 53 (L): N 121.233 121.233 121.078 0.155 RESID 53 (L): HA 3.841 3.841 3.883 -0.042 RESID 53 (L): C 179.191 179.191 177.987 1.204 RESID 53 (L): CA 57.745 57.745 57.649 0.096 RESID 53 (L): CB 41.866 41.866 41.280 0.586 RESID 53 (L): H 8.441 8.441 8.127 0.314 RESID 54 (Y): N 118.505 118.505 119.587 -1.082 RESID 54 (Y): HA 4.318 4.318 3.898 0.420 RESID 54 (Y): C 177.535 177.535 177.523 0.012 RESID 54 (Y): CA 60.477 60.477 62.250 -1.773 RESID 54 (Y): CB 37.786 37.786 38.462 -0.676 RESID 54 (Y): H 7.819 7.819 8.344 -0.525 RESID 55 (Q): N 117.299 117.299 117.872 -0.573 RESID 55 (Q): HA 3.899 3.899 4.018 -0.119 RESID 55 (Q): C 179.041 179.041 178.563 0.478 RESID 55 (Q): CA 58.709 58.709 59.026 -0.317 RESID 55 (Q): CB 28.215 28.215 28.635 -0.420 RESID 55 (Q): H 7.735 7.735 7.833 -0.098 RESID 56 (V): N 120.879 120.879 119.854 1.025 RESID 56 (V): HA 3.792 3.792 3.677 0.115 RESID 56 (V): C 178.262 178.262 178.062 0.200 RESID 56 (V): CA 65.942 65.942 66.305 -0.363 RESID 56 (V): CB 31.879 31.879 31.420 0.459 RESID 56 (V): H 8.014 8.014 7.637 0.377 RESID 57 (Q): N 120.513 120.513 119.434 1.079 RESID 57 (Q): HA 4.060 4.060 4.044 0.016 RESID 57 (Q): C 178.772 178.772 178.275 0.497 RESID 57 (Q): CA 58.616 58.616 58.120 0.496 RESID 57 (Q): CB 27.985 27.985 27.742 0.243 RESID 57 (Q): H 8.103 8.103 8.069 0.034 RESID 58 (L): N 121.244 121.244 121.518 -0.274 RESID 58 (L): HA 4.005 4.005 3.910 0.095 RESID 58 (L): C 179.134 179.134 178.202 0.932 RESID 58 (L): CA 57.506 57.506 57.280 0.226 RESID 58 (L): CB 41.803 41.803 41.229 0.574 RESID 58 (L): H 8.176 8.176 8.069 0.107 RESID 59 (A): N 121.608 121.608 120.956 0.652 RESID 59 (A): HA 4.165 4.165 3.876 0.289 RESID 59 (A): C 180.497 180.497 179.954 0.543 RESID 59 (A): CA 54.582 54.582 55.236 -0.654 RESID 59 (A): CB 18.053 18.053 18.102 -0.049 RESID 59 (A): H 7.833 7.833 7.958 -0.125 RESID 60 (Q): N 118.335 118.335 117.338 0.997 RESID 60 (Q): HA 4.148 4.148 3.973 0.175 RESID 60 (Q): C 178.334 178.334 178.413 -0.079 RESID 60 (Q): CA 57.977 57.977 58.666 -0.689 RESID 60 (Q): CB 28.435 28.435 28.628 -0.193 RESID 60 (Q): H 8.081 8.081 7.771 0.310 RESID 61 (Q): N 120.206 120.206 120.100 0.106 RESID 61 (Q): HA 4.162 4.162 3.970 0.192 RESID 61 (Q): C 178.002 178.002 178.451 -0.449 RESID 61 (Q): CA 57.905 57.905 59.073 -1.168 RESID 61 (Q): CB 28.579 28.579 28.540 0.039 RESID 61 (Q): H 8.111 8.111 7.941 0.170 RESID 62 (Q): N 118.980 118.980 117.931 1.049 RESID 62 (Q): HA 4.129 4.129 4.071 0.058 RESID 62 (Q): C 177.624 177.624 178.258 -0.634 RESID 62 (Q): CA 57.636 57.636 58.480 -0.843 RESID 62 (Q): CB 28.636 28.636 28.481 0.155 RESID 62 (Q): H 8.203 8.203 8.532 -0.329 RESID 63 (A): N 122.712 122.712 121.632 1.080 RESID 63 (A): HA 4.206 4.206 4.107 0.099 RESID 63 (A): C 178.922 178.922 178.737 0.185 RESID 63 (A): CA 53.896 53.896 54.218 -0.322 RESID 63 (A): CB 18.459 18.459 18.358 0.101 RESID 63 (A): H 8.004 8.004 7.973 0.031 RESID 64 (A): N 120.813 120.813 120.325 0.488 RESID 64 (A): HA 4.232 4.232 4.162 0.070 RESID 64 (A): C 178.732 178.732 178.516 0.216 RESID 64 (A): CA 53.516 53.516 54.132 -0.616 RESID 64 (A): CB 18.630 18.630 19.218 -0.589 RESID 64 (A): H 7.837 7.837 7.642 0.195 RESID 65 (L): N 119.196 119.196 117.697 1.499 RESID 65 (L): HA 4.257 4.257 4.449 -0.192 RESID 65 (L): C 178.038 178.038 177.719 0.319 RESID 65 (L): CA 55.822 55.822 55.581 0.241 RESID 65 (L): CB 42.264 42.264 42.419 -0.155 RESID 65 (L): H 7.765 7.765 7.456 0.309 RESID 66 (Q): N 119.365 119.365 113.706 5.659 RESID 66 (Q): HA 4.275 4.275 4.114 0.162 RESID 66 (Q): C 176.120 176.120 175.131 0.989 RESID 66 (Q): CA 56.067 56.067 56.992 -0.925 RESID 66 (Q): CB 29.132 29.132 27.279 1.853 RESID 66 (Q): H 7.967 7.967 8.035 -0.068 RESID 67 (K): N 121.521 121.521 119.069 2.452 RESID 67 (K): HA 4.309 4.309 4.398 -0.089 RESID 67 (K): C 176.437 176.437 175.650 0.787 RESID 67 (K): CA 56.389 56.389 55.405 0.984 RESID 67 (K): CB 33.041 33.041 32.561 0.480 RESID 67 (K): H 8.053 8.053 7.982 0.071 RESID 68 (Q): N 121.970 121.970 123.024 -1.054 RESID 68 (Q): HA 4.339 4.339 4.042 0.297 RESID 68 (Q): C 175.120 175.120 175.708 -0.588 RESID 68 (Q): CA 56.000 56.000 56.354 -0.354 RESID 68 (Q): CB 29.498 29.498 28.321 1.177 RESID 68 (Q): H 8.314 8.314 8.653 -0.339 N HA C CA CB H RESID 3 (Q): 3.167 0.056 -1.348 -0.819 0.853 0.256 RESID 4 (K): 1.806 -0.053 -0.828 0.883 0.566 0.797 RESID 5 (Q): -1.321 0.021 0.443 0.299 -0.473 0.491 RESID 6 (Q): 0.372 -0.013 0.795 0.550 0.581 0.097 RESID 7 (I): -0.385 -0.278 -0.321 2.025 1.039 0.786 RESID 8 (M): -1.086 -0.067 -1.475 0.374 0.689 0.354 RESID 9 (A): -2.768 -0.014 1.255 0.369 -0.122 -0.202 RESID 10 (A): -0.520 0.097 1.630 0.276 0.929 -0.194 RESID 11 (L): 2.295 -0.024 -0.039 0.574 -1.192 0.162 RESID 12 (N): -0.485 0.084 2.795 -2.369 -1.546 0.936 RESID 13 (S): 0.329 0.137 -0.424 0.092 -0.173 0.205 RESID 14 (Q): 1.308 0.065 1.109 -0.245 0.035 -0.263 RESID 15 (T): -0.048 -0.463 0.141 1.339 0.147 0.344 RESID 16 (A): -2.161 0.109 1.240 0.514 0.455 -0.648 RESID 17 (V): -0.863 -0.031 1.097 1.320 -0.049 -0.295 RESID 18 (Q): 0.409 -0.026 1.779 0.429 0.608 0.358 RESID 19 (F): -0.944 0.350 -0.395 -1.530 -2.313 0.098 RESID 20 (Q): 0.784 0.104 0.260 -0.207 -0.681 0.024 RESID 21 (Q): -0.438 -0.020 0.290 0.364 -0.739 0.071 RESID 22 (Y): -1.726 0.100 0.916 1.062 0.390 -0.148 RESID 23 (A): -0.585 0.107 0.539 0.588 0.294 -0.002 RESID 24 (A): -1.886 -0.170 0.033 -0.061 -0.873 0.103 RESID 25 (Q): -0.744 -0.045 -0.052 -0.423 -0.195 -0.341 RESID 26 (Q): -0.509 -0.189 0.143 -0.072 -0.641 -0.037 RESID 27 (Y): -2.357 0.153 -0.610 0.256 1.038 -0.380 RESID 28 (P): ----- -0.118 1.366 0.308 -0.643 ----- RESID 29 (G): -2.847 ----- -1.373 0.627 ----- -0.011 RESID 30 (N): -3.677 0.134 -0.893 -1.258 0.672 -0.509 RESID 31 (Y): -1.286 -0.146 0.874 -0.962 -0.405 0.494 RESID 32 (E): 2.440 0.384 0.978 0.805 1.186 0.027 RESID 33 (Q): -1.807 -0.127 0.567 -0.503 0.113 -0.745 RESID 34 (Q): -1.996 -0.176 -0.878 0.792 -1.052 -0.295 RESID 35 (Q): -3.605 -0.200 0.160 0.287 0.065 -0.019 RESID 36 (I): 0.070 -0.047 0.257 -0.062 0.711 -0.513 RESID 37 (L): -0.054 0.296 0.110 -0.062 -0.100 -0.154 RESID 38 (I): -0.365 -0.195 -0.601 1.510 0.846 0.440 RESID 39 (R): -2.053 0.243 0.515 -0.445 0.015 -0.535 RESID 40 (Q): 0.807 0.011 0.667 0.905 -0.036 0.011 RESID 41 (L): 1.031 -0.066 -0.389 0.213 -1.175 0.156 RESID 42 (Q): 1.087 0.004 1.181 0.874 -0.452 -0.068 RESID 43 (E): -0.676 0.177 0.808 -0.275 -0.144 -0.067 RESID 44 (Q): 1.044 0.029 0.592 0.290 -0.090 0.513 RESID 45 (H): 0.647 -0.020 -0.891 1.079 1.727 1.023 RESID 46 (Y): -1.295 -0.167 -1.351 0.106 -0.798 -0.430 RESID 47 (Q): -1.325 -0.019 0.747 -0.290 -0.384 -0.582 RESID 48 (Q): -0.290 -0.111 -0.423 -0.101 -0.027 0.256 RESID 49 (Y): -0.127 -0.485 -1.533 0.783 0.745 0.633 RESID 50 (M): -2.998 0.367 1.519 0.089 -1.550 -0.283 RESID 51 (Q): 0.205 0.225 0.317 -0.208 0.022 -0.594 RESID 52 (Q): -0.833 -0.201 0.086 0.462 -0.122 0.026 RESID 53 (L): 0.155 -0.042 1.204 0.096 0.586 0.314 RESID 54 (Y): -1.082 0.420 0.012 -1.773 -0.676 -0.525 RESID 55 (Q): -0.573 -0.119 0.478 -0.317 -0.420 -0.098 RESID 56 (V): 1.025 0.115 0.200 -0.363 0.459 0.377 RESID 57 (Q): 1.079 0.016 0.497 0.496 0.243 0.034 RESID 58 (L): -0.274 0.095 0.932 0.226 0.574 0.107 RESID 59 (A): 0.652 0.289 0.543 -0.654 -0.049 -0.125 RESID 60 (Q): 0.997 0.175 -0.079 -0.689 -0.193 0.310 RESID 61 (Q): 0.106 0.192 -0.449 -1.168 0.039 0.170 RESID 62 (Q): 1.049 0.058 -0.634 -0.843 0.155 -0.329 RESID 63 (A): 1.080 0.099 0.185 -0.322 0.101 0.031 RESID 64 (A): 0.488 0.070 0.216 -0.616 -0.589 0.195 RESID 65 (L): 1.499 -0.192 0.319 0.241 -0.155 0.309 RESID 66 (Q): 5.659 0.162 0.989 -0.925 1.853 -0.068 RESID 67 (K): 2.452 -0.089 0.787 0.984 0.480 0.071 RESID 68 (Q): -1.054 0.297 -0.588 -0.354 1.177 -0.339 DATA CS_STAT_INFO N RMS: 1.633 ppm Count: 65 Average Difference: 0.200 +/- 1.634 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 68 Average Difference: -0.034 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 67 Average Difference: -0.225 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.816 ppm Count: 67 Average Difference: -0.039 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 0.770 ppm Count: 66 Average Difference: -0.039 +/- 0.774 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 65 Average Difference: -0.027 +/- 0.386 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.427 0.020 RESID 2 (Q): C 176.144 176.144 176.478 -0.334 RESID 2 (Q): CA 56.209 56.209 56.115 0.094 RESID 2 (Q): CB 29.459 29.459 29.131 0.327 RESID 3 (Q): N 122.052 122.052 121.444 0.608 RESID 3 (Q): HA 4.323 4.323 4.252 0.071 RESID 3 (Q): C 176.988 176.988 178.298 -1.310 RESID 3 (Q): CA 57.403 57.403 58.855 -1.452 RESID 3 (Q): CB 29.239 29.239 28.015 1.224 RESID 3 (Q): H 8.780 8.780 8.699 0.081 RESID 4 (K): N 121.855 121.855 118.770 3.085 RESID 4 (K): HA 4.004 4.004 4.045 -0.041 RESID 4 (K): C 177.638 177.638 178.319 -0.681 RESID 4 (K): CA 60.239 60.239 59.465 0.774 RESID 4 (K): CB 32.699 32.699 31.910 0.789 RESID 4 (K): H 8.528 8.528 8.524 0.004 RESID 5 (Q): N 116.397 116.397 117.605 -1.208 RESID 5 (Q): HA 3.941 3.941 3.994 -0.053 RESID 5 (Q): C 178.761 178.761 178.338 0.423 RESID 5 (Q): CA 59.349 59.349 58.746 0.603 RESID 5 (Q): CB 27.950 27.950 28.057 -0.107 RESID 5 (Q): H 8.223 8.223 7.770 0.453 RESID 6 (Q): N 119.262 119.262 118.821 0.441 RESID 6 (Q): HA 4.128 4.128 4.151 -0.023 RESID 6 (Q): C 179.018 179.018 178.330 0.688 RESID 6 (Q): CA 59.089 59.089 58.503 0.586 RESID 6 (Q): CB 28.710 28.710 28.048 0.662 RESID 6 (Q): H 7.848 7.848 7.710 0.138 RESID 7 (I): N 121.296 121.296 122.263 -0.967 RESID 7 (I): HA 3.583 3.583 3.856 -0.273 RESID 7 (I): C 177.833 177.833 178.216 -0.383 RESID 7 (I): CA 65.129 65.129 63.673 1.456 RESID 7 (I): CB 38.206 38.206 37.201 1.005 RESID 7 (I): H 8.095 8.095 7.440 0.655 RESID 8 (M): N 117.603 117.603 118.519 -0.916 RESID 8 (M): HA 3.985 3.985 4.056 -0.071 RESID 8 (M): C 177.355 177.355 178.896 -1.541 RESID 8 (M): CA 59.932 59.932 59.446 0.486 RESID 8 (M): CB 32.721 32.721 31.806 0.915 RESID 8 (M): H 8.672 8.672 8.353 0.319 RESID 9 (A): N 118.774 118.774 121.947 -3.173 RESID 9 (A): HA 4.046 4.046 4.041 0.005 RESID 9 (A): C 180.546 180.546 179.290 1.256 RESID 9 (A): CA 55.385 55.385 55.223 0.162 RESID 9 (A): CB 17.898 17.898 17.923 -0.025 RESID 9 (A): H 7.795 7.795 8.016 -0.221 RESID 10 (A): N 120.854 120.854 121.506 -0.652 RESID 10 (A): HA 4.205 4.205 4.054 0.151 RESID 10 (A): C 181.200 181.200 179.536 1.664 RESID 10 (A): CA 55.012 55.012 54.645 0.367 RESID 10 (A): CB 19.261 19.261 18.504 0.757 RESID 10 (A): H 7.438 7.438 7.562 -0.124 RESID 11 (L): N 120.775 120.775 118.745 2.030 RESID 11 (L): HA 3.748 3.748 3.781 -0.033 RESID 11 (L): C 179.041 179.041 179.333 -0.292 RESID 11 (L): CA 58.346 58.346 57.895 0.452 RESID 11 (L): CB 39.977 39.977 41.188 -1.210 RESID 11 (L): H 8.757 8.757 8.532 0.225 RESID 12 (N): N 116.313 116.313 118.245 -1.932 RESID 12 (N): HA 4.564 4.564 4.443 0.121 RESID 12 (N): C 178.900 178.900 177.661 1.239 RESID 12 (N): CA 54.065 54.065 56.561 -2.496 RESID 12 (N): CB 36.993 36.993 38.523 -1.530 RESID 12 (N): H 8.850 8.850 8.443 0.407 RESID 13 (S): N 114.747 114.747 115.035 -0.288 RESID 13 (S): HA 4.370 4.370 4.234 0.136 RESID 13 (S): C 176.515 176.515 176.362 0.153 RESID 13 (S): CA 61.141 61.141 61.573 -0.432 RESID 13 (S): CB 63.044 63.044 63.297 -0.253 RESID 13 (S): H 7.672 7.672 7.724 -0.052 RESID 14 (Q): N 119.954 119.954 118.420 1.534 RESID 14 (Q): HA 4.218 4.218 4.327 -0.109 RESID 14 (Q): C 178.208 178.208 177.076 1.132 RESID 14 (Q): CA 57.749 57.749 57.686 0.063 RESID 14 (Q): CB 28.700 28.700 29.076 -0.376 RESID 14 (Q): H 7.573 7.573 7.741 -0.168 RESID 15 (T): N 107.493 107.493 108.340 -0.847 RESID 15 (T): HA 3.899 3.899 4.377 -0.478 RESID 15 (T): C 174.683 174.683 174.858 -0.175 RESID 15 (T): CA 61.551 61.551 60.786 0.765 RESID 15 (T): CB 69.226 69.226 69.357 -0.131 RESID 15 (T): H 7.741 7.741 7.519 0.222 RESID 16 (A): N 124.034 124.034 126.263 -2.229 RESID 16 (A): HA 4.135 4.135 3.985 0.150 RESID 16 (A): C 179.899 179.899 178.406 1.493 RESID 16 (A): CA 56.207 56.207 55.721 0.486 RESID 16 (A): CB 18.724 18.724 17.990 0.734 RESID 16 (A): H 6.873 6.873 7.602 -0.729 RESID 17 (V): N 117.150 117.150 117.926 -0.776 RESID 17 (V): HA 3.714 3.714 3.722 -0.008 RESID 17 (V): C 178.537 178.537 177.417 1.120 RESID 17 (V): CA 66.508 66.508 65.143 1.365 RESID 17 (V): CB 31.693 31.693 31.707 -0.014 RESID 17 (V): H 8.162 8.162 8.381 -0.219 RESID 18 (Q): N 119.489 119.489 118.890 0.599 RESID 18 (Q): HA 4.057 4.057 4.047 0.010 RESID 18 (Q): C 180.429 180.429 178.853 1.576 RESID 18 (Q): CA 59.699 59.699 59.160 0.540 RESID 18 (Q): CB 29.186 29.186 28.387 0.799 RESID 18 (Q): H 8.451 8.451 8.058 0.393 RESID 19 (F): N 117.940 117.940 119.206 -1.266 RESID 19 (F): HA 4.830 4.830 4.586 0.244 RESID 19 (F): C 177.858 177.858 177.991 -0.133 RESID 19 (F): CA 57.029 57.029 58.038 -1.009 RESID 19 (F): CB 35.905 35.905 38.453 -2.548 RESID 19 (F): H 8.924 8.924 8.526 0.398 RESID 20 (Q): N 120.297 120.297 119.650 0.647 RESID 20 (Q): HA 4.106 4.106 3.947 0.159 RESID 20 (Q): C 178.986 178.986 178.663 0.323 RESID 20 (Q): CA 59.563 59.563 59.739 -0.176 RESID 20 (Q): CB 27.895 27.895 28.520 -0.625 RESID 20 (Q): H 8.264 8.264 8.146 0.118 RESID 21 (Q): N 118.595 118.595 118.541 0.054 RESID 21 (Q): HA 4.082 4.082 4.094 -0.012 RESID 21 (Q): C 178.806 178.806 178.370 0.436 RESID 21 (Q): CA 59.170 59.170 58.885 0.285 RESID 21 (Q): CB 28.196 28.196 28.446 -0.250 RESID 21 (Q): H 8.527 8.527 8.563 -0.036 RESID 22 (Y): N 119.594 119.594 121.783 -2.189 RESID 22 (Y): HA 4.247 4.247 4.233 0.014 RESID 22 (Y): C 177.789 177.789 177.466 0.323 RESID 22 (Y): CA 61.712 61.712 60.584 1.128 RESID 22 (Y): CB 38.724 38.724 38.191 0.533 RESID 22 (Y): H 7.843 7.843 7.702 0.141 RESID 23 (A): N 120.663 120.663 121.160 -0.497 RESID 23 (A): HA 3.857 3.857 3.718 0.139 RESID 23 (A): C 179.319 179.319 178.736 0.583 RESID 23 (A): CA 55.589 55.589 54.961 0.628 RESID 23 (A): CB 18.482 18.482 18.182 0.300 RESID 23 (A): H 8.612 8.612 8.739 -0.127 RESID 24 (A): N 119.002 119.002 120.977 -1.975 RESID 24 (A): HA 3.938 3.938 4.053 -0.115 RESID 24 (A): C 178.987 178.987 179.375 -0.388 RESID 24 (A): CA 54.317 54.317 54.371 -0.054 RESID 24 (A): CB 17.891 17.891 18.432 -0.541 RESID 24 (A): H 8.168 8.168 8.167 0.001 RESID 25 (Q): N 115.599 115.599 117.197 -1.598 RESID 25 (Q): HA 4.004 4.004 4.007 -0.003 RESID 25 (Q): C 177.818 177.818 178.505 -0.687 RESID 25 (Q): CA 57.454 57.454 58.132 -0.678 RESID 25 (Q): CB 28.455 28.455 28.884 -0.429 RESID 25 (Q): H 7.300 7.300 7.737 -0.437 RESID 26 (Q): N 116.989 116.989 116.621 0.368 RESID 26 (Q): HA 3.704 3.704 3.810 -0.106 RESID 26 (Q): C 175.979 175.979 176.054 -0.075 RESID 26 (Q): CA 56.788 56.788 57.130 -0.342 RESID 26 (Q): CB 29.080 29.080 29.197 -0.117 RESID 26 (Q): H 7.401 7.401 7.665 -0.264 RESID 27 (Y): N 114.712 114.712 117.261 -2.549 RESID 27 (Y): HA 5.078 5.078 4.874 0.204 RESID 27 (Y): C 172.931 172.931 173.642 -0.711 RESID 27 (Y): CA 55.167 55.167 54.540 0.627 RESID 27 (Y): CB 39.660 39.660 38.472 1.188 RESID 27 (Y): H 7.675 7.675 8.026 -0.351 RESID 28 (P): HA 4.362 4.362 4.363 -0.001 RESID 28 (P): C 179.333 179.333 177.880 1.453 RESID 28 (P): CA 64.394 64.394 64.210 0.184 RESID 28 (P): CB 31.254 31.254 32.429 -1.175 RESID 29 (G): N 110.091 110.091 112.310 -2.219 RESID 29 (G): C 173.218 173.218 174.721 -1.503 RESID 29 (G): CA 45.912 45.912 45.341 0.571 RESID 29 (G): H 8.826 8.826 8.753 0.073 RESID 30 (N): N 118.603 118.603 122.854 -4.251 RESID 30 (N): HA 4.999 4.999 5.009 -0.010 RESID 30 (N): C 173.977 173.977 175.292 -1.315 RESID 30 (N): CA 51.185 51.185 51.410 -0.225 RESID 30 (N): CB 38.426 38.426 37.454 0.972 RESID 30 (N): H 7.293 7.293 7.781 -0.488 RESID 31 (Y): N 125.240 125.240 122.352 2.888 RESID 31 (Y): HA 3.898 3.898 4.086 -0.188 RESID 31 (Y): C 177.343 177.343 176.948 0.395 RESID 31 (Y): CA 61.811 61.811 61.543 0.268 RESID 31 (Y): CB 38.357 38.357 37.432 0.925 RESID 31 (Y): H 8.509 8.509 7.898 0.611 RESID 32 (E): N 118.993 118.993 118.527 0.466 RESID 32 (E): HA 3.900 3.900 3.595 0.305 RESID 32 (E): C 179.549 179.549 178.807 0.742 RESID 32 (E): CA 60.112 60.112 58.843 1.269 RESID 32 (E): CB 29.168 29.168 27.719 1.449 RESID 32 (E): H 8.714 8.714 7.569 1.145 RESID 33 (Q): N 117.037 117.037 118.912 -1.875 RESID 33 (Q): HA 3.733 3.733 3.855 -0.122 RESID 33 (Q): C 179.119 179.119 178.644 0.475 RESID 33 (Q): CA 57.702 57.702 58.026 -0.324 RESID 33 (Q): CB 27.626 27.626 27.611 0.015 RESID 33 (Q): H 7.536 7.536 7.562 -0.026 RESID 34 (Q): N 117.723 117.723 119.707 -1.984 RESID 34 (Q): HA 3.811 3.811 4.009 -0.198 RESID 34 (Q): C 177.634 177.634 178.528 -0.894 RESID 34 (Q): CA 60.165 60.165 59.766 0.400 RESID 34 (Q): CB 27.501 27.501 28.671 -1.170 RESID 34 (Q): H 7.968 7.968 8.128 -0.160 RESID 35 (Q): N 115.293 115.293 118.859 -3.566 RESID 35 (Q): HA 3.791 3.791 4.134 -0.343 RESID 35 (Q): C 178.757 178.757 178.629 0.128 RESID 35 (Q): CA 58.610 58.610 58.035 0.575 RESID 35 (Q): CB 28.205 28.205 27.993 0.212 RESID 35 (Q): H 7.870 7.870 8.297 -0.427 RESID 36 (I): N 120.769 120.769 120.547 0.222 RESID 36 (I): HA 3.564 3.564 3.643 -0.079 RESID 36 (I): C 178.273 178.273 178.311 -0.038 RESID 36 (I): CA 65.236 65.236 65.127 0.109 RESID 36 (I): CB 38.373 38.373 37.570 0.803 RESID 36 (I): H 7.503 7.503 7.728 -0.225 RESID 37 (L): N 121.056 121.056 121.393 -0.337 RESID 37 (L): HA 4.309 4.309 4.075 0.234 RESID 37 (L): C 178.348 178.348 178.160 0.188 RESID 37 (L): CA 57.734 57.734 57.867 -0.133 RESID 37 (L): CB 41.516 41.516 41.736 -0.221 RESID 37 (L): H 7.678 7.678 7.866 -0.188 RESID 38 (I): N 119.334 119.334 119.926 -0.592 RESID 38 (I): HA 3.341 3.341 3.520 -0.179 RESID 38 (I): C 177.371 177.371 178.033 -0.662 RESID 38 (I): CA 67.085 67.085 65.801 1.284 RESID 38 (I): CB 38.349 38.349 37.508 0.841 RESID 38 (I): H 8.702 8.702 8.413 0.289 RESID 39 (R): N 117.798 117.798 119.172 -1.374 RESID 39 (R): HA 4.215 4.215 3.857 0.358 RESID 39 (R): C 179.555 179.555 179.007 0.548 RESID 39 (R): CA 59.459 59.459 60.357 -0.898 RESID 39 (R): CB 29.752 29.752 30.010 -0.258 RESID 39 (R): H 7.739 7.739 8.562 -0.823 RESID 40 (Q): N 119.432 119.432 118.925 0.507 RESID 40 (Q): HA 4.137 4.137 4.045 0.092 RESID 40 (Q): C 179.522 179.522 178.646 0.876 RESID 40 (Q): CA 59.260 59.260 58.995 0.265 RESID 40 (Q): CB 28.358 28.358 28.788 -0.430 RESID 40 (Q): H 7.811 7.811 7.573 0.238 RESID 41 (L): N 121.592 121.592 120.479 1.113 RESID 41 (L): HA 3.687 3.687 3.689 -0.002 RESID 41 (L): C 178.974 178.974 179.258 -0.284 RESID 41 (L): CA 57.963 57.963 57.712 0.251 RESID 41 (L): CB 39.852 39.852 40.884 -1.032 RESID 41 (L): H 8.648 8.648 8.600 0.048 RESID 42 (Q): N 119.054 119.054 117.493 1.561 RESID 42 (Q): HA 4.544 4.544 4.474 0.070 RESID 42 (Q): C 180.176 180.176 179.053 1.123 RESID 42 (Q): CA 59.234 59.234 58.443 0.791 RESID 42 (Q): CB 27.920 27.920 28.170 -0.250 RESID 42 (Q): H 8.641 8.641 8.698 -0.057 RESID 43 (E): N 121.517 121.517 122.169 -0.652 RESID 43 (E): HA 4.236 4.236 4.087 0.149 RESID 43 (E): C 179.721 179.721 178.943 0.778 RESID 43 (E): CA 59.667 59.667 59.898 -0.230 RESID 43 (E): CB 29.258 29.258 29.410 -0.152 RESID 43 (E): H 8.111 8.111 7.885 0.226 RESID 44 (Q): N 119.240 119.240 118.144 1.096 RESID 44 (Q): HA 4.116 4.116 4.087 0.029 RESID 44 (Q): C 179.012 179.012 178.419 0.593 RESID 44 (Q): CA 59.149 59.149 58.977 0.172 RESID 44 (Q): CB 28.854 28.854 28.847 0.007 RESID 44 (Q): H 8.372 8.372 8.060 0.312 RESID 45 (H): N 121.705 121.705 121.299 0.406 RESID 45 (H): HA 4.280 4.280 4.295 -0.015 RESID 45 (H): C 176.395 176.395 177.144 -0.749 RESID 45 (H): CA 60.359 60.359 59.309 1.050 RESID 45 (H): CB 32.325 32.325 30.601 1.724 RESID 45 (H): H 9.472 9.472 8.596 0.876 RESID 46 (Y): N 119.039 119.039 120.585 -1.546 RESID 46 (Y): HA 3.849 3.849 4.065 -0.216 RESID 46 (Y): C 176.664 176.664 178.174 -1.510 RESID 46 (Y): CA 62.251 62.251 61.779 0.472 RESID 46 (Y): CB 37.672 37.672 38.436 -0.764 RESID 46 (Y): H 8.253 8.253 8.604 -0.351 RESID 47 (Q): N 116.407 116.407 117.603 -1.196 RESID 47 (Q): HA 3.784 3.784 3.826 -0.042 RESID 47 (Q): C 179.048 179.048 178.650 0.398 RESID 47 (Q): CA 58.949 58.949 59.176 -0.227 RESID 47 (Q): CB 28.181 28.181 28.166 0.015 RESID 47 (Q): H 7.814 7.814 8.661 -0.847 RESID 48 (Q): N 119.803 119.803 120.230 -0.427 RESID 48 (Q): HA 3.977 3.977 4.079 -0.102 RESID 48 (Q): C 177.741 177.741 178.215 -0.474 RESID 48 (Q): CA 58.314 58.314 58.474 -0.160 RESID 48 (Q): CB 28.328 28.328 28.444 -0.116 RESID 48 (Q): H 8.645 8.645 8.659 -0.014 RESID 49 (Y): N 121.342 121.342 121.475 -0.133 RESID 49 (Y): HA 3.640 3.640 4.127 -0.487 RESID 49 (Y): C 176.021 176.021 177.599 -1.578 RESID 49 (Y): CA 62.109 62.109 61.310 0.799 RESID 49 (Y): CB 38.907 38.907 38.147 0.760 RESID 49 (Y): H 9.105 9.105 8.721 0.384 RESID 50 (M): N 115.522 115.522 118.091 -2.569 RESID 50 (M): HA 4.040 4.040 3.379 0.661 RESID 50 (M): C 179.841 179.841 178.053 1.788 RESID 50 (M): CA 56.623 56.623 58.516 -1.893 RESID 50 (M): CB 30.099 30.099 31.960 -1.861 RESID 50 (M): H 8.060 8.060 8.205 -0.145 RESID 51 (Q): N 118.942 118.942 118.563 0.379 RESID 51 (Q): HA 4.065 4.065 3.888 0.177 RESID 51 (Q): C 178.707 178.707 178.275 0.432 RESID 51 (Q): CA 58.941 58.941 59.034 -0.093 RESID 51 (Q): CB 28.489 28.489 28.263 0.226 RESID 51 (Q): H 7.830 7.830 7.726 0.104 RESID 52 (Q): N 119.210 119.210 120.144 -0.934 RESID 52 (Q): HA 4.057 4.057 4.095 -0.038 RESID 52 (Q): C 178.738 178.738 178.580 0.158 RESID 52 (Q): CA 58.749 58.749 58.370 0.379 RESID 52 (Q): CB 28.403 28.403 28.461 -0.058 RESID 52 (Q): H 8.187 8.187 8.166 0.021 RESID 53 (L): N 121.233 121.233 121.482 -0.249 RESID 53 (L): HA 3.841 3.841 3.886 -0.045 RESID 53 (L): C 179.191 179.191 177.993 1.198 RESID 53 (L): CA 57.745 57.745 57.924 -0.179 RESID 53 (L): CB 41.866 41.866 41.314 0.552 RESID 53 (L): H 8.441 8.441 8.220 0.221 RESID 54 (Y): N 118.505 118.505 119.326 -0.821 RESID 54 (Y): HA 4.318 4.318 3.877 0.441 RESID 54 (Y): C 177.535 177.535 177.638 -0.103 RESID 54 (Y): CA 60.477 60.477 62.124 -1.647 RESID 54 (Y): CB 37.786 37.786 38.268 -0.482 RESID 54 (Y): H 7.819 7.819 8.199 -0.380 RESID 55 (Q): N 117.299 117.299 117.700 -0.401 RESID 55 (Q): HA 3.899 3.899 4.015 -0.116 RESID 55 (Q): C 179.041 179.041 178.527 0.514 RESID 55 (Q): CA 58.709 58.709 58.824 -0.115 RESID 55 (Q): CB 28.215 28.215 28.792 -0.577 RESID 55 (Q): H 7.735 7.735 7.848 -0.113 RESID 56 (V): N 120.879 120.879 120.150 0.729 RESID 56 (V): HA 3.792 3.792 3.659 0.133 RESID 56 (V): C 178.262 178.262 177.891 0.371 RESID 56 (V): CA 65.942 65.942 66.476 -0.534 RESID 56 (V): CB 31.879 31.879 31.299 0.580 RESID 56 (V): H 8.014 8.014 7.874 0.140 RESID 57 (Q): N 120.513 120.513 119.092 1.421 RESID 57 (Q): HA 4.060 4.060 3.982 0.078 RESID 57 (Q): C 178.772 178.772 178.122 0.650 RESID 57 (Q): CA 58.616 58.616 58.481 0.135 RESID 57 (Q): CB 27.985 27.985 27.892 0.093 RESID 57 (Q): H 8.103 8.103 8.520 -0.417 RESID 58 (L): N 121.244 121.244 121.272 -0.028 RESID 58 (L): HA 4.005 4.005 3.878 0.127 RESID 58 (L): C 179.134 179.134 178.159 0.975 RESID 58 (L): CA 57.506 57.506 57.145 0.361 RESID 58 (L): CB 41.803 41.803 41.163 0.640 RESID 58 (L): H 8.176 8.176 7.854 0.322 RESID 59 (A): N 121.608 121.608 121.314 0.294 RESID 59 (A): HA 4.165 4.165 3.923 0.242 RESID 59 (A): C 180.497 180.497 179.860 0.637 RESID 59 (A): CA 54.582 54.582 55.277 -0.695 RESID 59 (A): CB 18.053 18.053 18.079 -0.026 RESID 59 (A): H 7.833 7.833 7.976 -0.143 RESID 60 (Q): N 118.335 118.335 117.722 0.613 RESID 60 (Q): HA 4.148 4.148 3.979 0.169 RESID 60 (Q): C 178.334 178.334 178.850 -0.516 RESID 60 (Q): CA 57.977 57.977 58.344 -0.367 RESID 60 (Q): CB 28.435 28.435 28.241 0.193 RESID 60 (Q): H 8.081 8.081 7.797 0.284 RESID 61 (Q): N 120.206 120.206 119.594 0.612 RESID 61 (Q): HA 4.162 4.162 4.020 0.142 RESID 61 (Q): C 178.002 178.002 178.637 -0.635 RESID 61 (Q): CA 57.905 57.905 58.544 -0.639 RESID 61 (Q): CB 28.579 28.579 28.341 0.238 RESID 61 (Q): H 8.111 8.111 7.901 0.210 RESID 62 (Q): N 118.980 118.980 118.766 0.214 RESID 62 (Q): HA 4.129 4.129 4.014 0.115 RESID 62 (Q): C 177.624 177.624 178.196 -0.572 RESID 62 (Q): CA 57.636 57.636 58.589 -0.953 RESID 62 (Q): CB 28.636 28.636 28.546 0.090 RESID 62 (Q): H 8.203 8.203 8.438 -0.235 RESID 63 (A): N 122.712 122.712 121.280 1.432 RESID 63 (A): HA 4.206 4.206 4.130 0.076 RESID 63 (A): C 178.922 178.922 178.506 0.416 RESID 63 (A): CA 53.896 53.896 54.554 -0.658 RESID 63 (A): CB 18.459 18.459 18.197 0.262 RESID 63 (A): H 8.004 8.004 7.961 0.043 RESID 64 (A): N 120.813 120.813 120.677 0.136 RESID 64 (A): HA 4.232 4.232 4.184 0.048 RESID 64 (A): C 178.732 178.732 178.565 0.167 RESID 64 (A): CA 53.516 53.516 54.098 -0.582 RESID 64 (A): CB 18.630 18.630 19.078 -0.448 RESID 64 (A): H 7.837 7.837 7.564 0.273 RESID 65 (L): N 119.196 119.196 119.095 0.101 RESID 65 (L): HA 4.257 4.257 4.252 0.005 RESID 65 (L): C 178.038 178.038 177.785 0.253 RESID 65 (L): CA 55.822 55.822 56.274 -0.452 RESID 65 (L): CB 42.264 42.264 41.633 0.631 RESID 65 (L): H 7.765 7.765 7.321 0.444 RESID 66 (Q): N 119.365 119.365 115.473 3.892 RESID 66 (Q): HA 4.275 4.275 3.924 0.351 RESID 66 (Q): C 176.120 176.120 175.605 0.515 RESID 66 (Q): CA 56.067 56.067 57.166 -1.099 RESID 66 (Q): CB 29.132 29.132 26.706 2.426 RESID 66 (Q): H 7.967 7.967 8.456 -0.489 RESID 67 (K): N 121.521 121.521 116.444 5.077 RESID 67 (K): HA 4.309 4.309 4.410 -0.101 RESID 67 (K): C 176.437 176.437 174.936 1.501 RESID 67 (K): CA 56.389 56.389 56.976 -0.587 RESID 67 (K): CB 33.041 33.041 33.573 -0.532 RESID 67 (K): H 8.053 8.053 8.167 -0.114 RESID 68 (Q): N 121.970 121.970 118.599 3.371 RESID 68 (Q): HA 4.339 4.339 4.589 -0.250 RESID 68 (Q): C 175.120 175.120 174.934 0.186 RESID 68 (Q): CA 56.000 56.000 55.106 0.894 RESID 68 (Q): CB 29.498 29.498 30.598 -1.100 RESID 68 (Q): H 8.314 8.314 8.136 0.178 N HA C CA CB H RESID 3 (Q): 0.608 0.071 -1.310 -1.452 1.224 0.081 RESID 4 (K): 3.085 -0.041 -0.681 0.774 0.789 0.004 RESID 5 (Q): -1.208 -0.053 0.423 0.603 -0.107 0.453 RESID 6 (Q): 0.441 -0.023 0.688 0.586 0.662 0.138 RESID 7 (I): -0.967 -0.273 -0.383 1.456 1.005 0.655 RESID 8 (M): -0.916 -0.071 -1.541 0.486 0.915 0.319 RESID 9 (A): -3.173 0.005 1.256 0.162 -0.025 -0.221 RESID 10 (A): -0.652 0.151 1.664 0.367 0.757 -0.124 RESID 11 (L): 2.030 -0.033 -0.292 0.452 -1.210 0.225 RESID 12 (N): -1.932 0.121 1.239 -2.496 -1.530 0.407 RESID 13 (S): -0.288 0.136 0.153 -0.432 -0.253 -0.052 RESID 14 (Q): 1.534 -0.109 1.132 0.063 -0.376 -0.168 RESID 15 (T): -0.847 -0.478 -0.175 0.765 -0.131 0.222 RESID 16 (A): -2.229 0.150 1.493 0.486 0.734 -0.729 RESID 17 (V): -0.776 -0.008 1.120 1.365 -0.014 -0.219 RESID 18 (Q): 0.599 0.010 1.576 0.540 0.799 0.393 RESID 19 (F): -1.266 0.244 -0.133 -1.009 -2.548 0.398 RESID 20 (Q): 0.647 0.159 0.323 -0.176 -0.625 0.118 RESID 21 (Q): 0.054 -0.012 0.436 0.285 -0.250 -0.036 RESID 22 (Y): -2.189 0.014 0.323 1.128 0.533 0.141 RESID 23 (A): -0.497 0.139 0.583 0.628 0.300 -0.127 RESID 24 (A): -1.975 -0.115 -0.388 -0.054 -0.541 0.001 RESID 25 (Q): -1.598 -0.003 -0.687 -0.678 -0.429 -0.437 RESID 26 (Q): 0.368 -0.106 -0.075 -0.342 -0.117 -0.264 RESID 27 (Y): -2.549 0.204 -0.711 0.627 1.188 -0.351 RESID 28 (P): ----- -0.001 1.453 0.184 -1.175 ----- RESID 29 (G): -2.219 ----- -1.503 0.571 ----- 0.073 RESID 30 (N): -4.251 -0.010 -1.315 -0.225 0.972 -0.488 RESID 31 (Y): 2.888 -0.188 0.395 0.268 0.925 0.611 RESID 32 (E): 0.466 0.305 0.742 1.269 1.449 1.145 RESID 33 (Q): -1.875 -0.122 0.475 -0.324 0.015 -0.026 RESID 34 (Q): -1.984 -0.198 -0.894 0.400 -1.170 -0.160 RESID 35 (Q): -3.566 -0.343 0.128 0.575 0.212 -0.427 RESID 36 (I): 0.222 -0.079 -0.038 0.109 0.803 -0.225 RESID 37 (L): -0.337 0.234 0.188 -0.133 -0.221 -0.188 RESID 38 (I): -0.592 -0.179 -0.662 1.284 0.841 0.289 RESID 39 (R): -1.374 0.358 0.548 -0.898 -0.258 -0.823 RESID 40 (Q): 0.507 0.092 0.876 0.265 -0.430 0.238 RESID 41 (L): 1.113 -0.002 -0.284 0.251 -1.032 0.048 RESID 42 (Q): 1.561 0.070 1.123 0.791 -0.250 -0.057 RESID 43 (E): -0.652 0.149 0.778 -0.230 -0.152 0.226 RESID 44 (Q): 1.096 0.029 0.593 0.172 0.007 0.312 RESID 45 (H): 0.406 -0.015 -0.749 1.050 1.724 0.876 RESID 46 (Y): -1.546 -0.216 -1.510 0.472 -0.764 -0.351 RESID 47 (Q): -1.196 -0.042 0.398 -0.227 0.015 -0.847 RESID 48 (Q): -0.427 -0.102 -0.474 -0.160 -0.116 -0.014 RESID 49 (Y): -0.133 -0.487 -1.578 0.799 0.760 0.384 RESID 50 (M): -2.569 0.661 1.788 -1.893 -1.861 -0.145 RESID 51 (Q): 0.379 0.177 0.432 -0.093 0.226 0.104 RESID 52 (Q): -0.934 -0.038 0.158 0.379 -0.058 0.021 RESID 53 (L): -0.249 -0.045 1.198 -0.179 0.552 0.221 RESID 54 (Y): -0.821 0.441 -0.103 -1.647 -0.482 -0.380 RESID 55 (Q): -0.401 -0.116 0.514 -0.115 -0.577 -0.113 RESID 56 (V): 0.729 0.133 0.371 -0.534 0.580 0.140 RESID 57 (Q): 1.421 0.078 0.650 0.135 0.093 -0.417 RESID 58 (L): -0.028 0.127 0.975 0.361 0.640 0.322 RESID 59 (A): 0.294 0.242 0.637 -0.695 -0.026 -0.143 RESID 60 (Q): 0.613 0.169 -0.516 -0.367 0.193 0.284 RESID 61 (Q): 0.612 0.142 -0.635 -0.639 0.238 0.210 RESID 62 (Q): 0.214 0.115 -0.572 -0.953 0.090 -0.235 RESID 63 (A): 1.432 0.076 0.416 -0.658 0.262 0.043 RESID 64 (A): 0.136 0.048 0.167 -0.582 -0.448 0.273 RESID 65 (L): 0.101 0.005 0.253 -0.452 0.631 0.444 RESID 66 (Q): 3.892 0.351 0.515 -1.099 2.426 -0.489 RESID 67 (K): 5.077 -0.101 1.501 -0.587 -0.532 -0.114 RESID 68 (Q): 3.371 -0.250 0.186 0.894 -1.100 0.178 DATA CS_STAT_INFO N RMS: 1.715 ppm Count: 65 Average Difference: 0.190 +/- 1.717 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 68 Average Difference: -0.033 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 67 Average Difference: -0.184 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 0.768 ppm Count: 67 Average Difference: -0.026 +/- 0.774 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 66 Average Difference: -0.062 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 65 Average Difference: -0.025 +/- 0.368 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.632 -0.185 RESID 2 (Q): C 176.144 176.144 175.592 0.552 RESID 2 (Q): CA 56.209 56.209 55.304 0.905 RESID 2 (Q): CB 29.459 29.459 32.938 -3.479 RESID 3 (Q): N 122.052 122.052 124.295 -2.243 RESID 3 (Q): HA 4.323 4.323 4.297 0.026 RESID 3 (Q): C 176.988 176.988 177.982 -0.994 RESID 3 (Q): CA 57.403 57.403 58.722 -1.319 RESID 3 (Q): CB 29.239 29.239 29.128 0.111 RESID 3 (Q): H 8.780 8.780 8.755 0.025 RESID 4 (K): N 121.855 121.855 119.280 2.575 RESID 4 (K): HA 4.004 4.004 3.990 0.014 RESID 4 (K): C 177.638 177.638 178.490 -0.852 RESID 4 (K): CA 60.239 60.239 59.465 0.774 RESID 4 (K): CB 32.699 32.699 32.219 0.480 RESID 4 (K): H 8.528 8.528 8.755 -0.227 RESID 5 (Q): N 116.397 116.397 118.496 -2.099 RESID 5 (Q): HA 3.941 3.941 3.976 -0.035 RESID 5 (Q): C 178.761 178.761 178.339 0.422 RESID 5 (Q): CA 59.349 59.349 58.576 0.773 RESID 5 (Q): CB 27.950 27.950 28.164 -0.214 RESID 5 (Q): H 8.223 8.223 7.629 0.594 RESID 6 (Q): N 119.262 119.262 119.364 -0.102 RESID 6 (Q): HA 4.128 4.128 4.078 0.050 RESID 6 (Q): C 179.018 179.018 178.383 0.635 RESID 6 (Q): CA 59.089 59.089 58.843 0.246 RESID 6 (Q): CB 28.710 28.710 28.234 0.476 RESID 6 (Q): H 7.848 7.848 7.681 0.167 RESID 7 (I): N 121.296 121.296 121.730 -0.434 RESID 7 (I): HA 3.583 3.583 3.847 -0.264 RESID 7 (I): C 177.833 177.833 178.206 -0.373 RESID 7 (I): CA 65.129 65.129 63.142 1.988 RESID 7 (I): CB 38.206 38.206 37.145 1.061 RESID 7 (I): H 8.095 8.095 7.438 0.657 RESID 8 (M): N 117.603 117.603 119.473 -1.870 RESID 8 (M): HA 3.985 3.985 3.998 -0.013 RESID 8 (M): C 177.355 177.355 178.795 -1.440 RESID 8 (M): CA 59.932 59.932 59.950 -0.018 RESID 8 (M): CB 32.721 32.721 32.165 0.556 RESID 8 (M): H 8.672 8.672 8.593 0.079 RESID 9 (A): N 118.774 118.774 120.769 -1.995 RESID 9 (A): HA 4.046 4.046 4.087 -0.041 RESID 9 (A): C 180.546 180.546 179.058 1.488 RESID 9 (A): CA 55.385 55.385 54.992 0.393 RESID 9 (A): CB 17.898 17.898 18.156 -0.258 RESID 9 (A): H 7.795 7.795 8.337 -0.542 RESID 10 (A): N 120.854 120.854 121.960 -1.106 RESID 10 (A): HA 4.205 4.205 4.055 0.150 RESID 10 (A): C 181.200 181.200 179.419 1.781 RESID 10 (A): CA 55.012 55.012 54.664 0.348 RESID 10 (A): CB 19.261 19.261 18.397 0.864 RESID 10 (A): H 7.438 7.438 7.494 -0.056 RESID 11 (L): N 120.775 120.775 118.617 2.158 RESID 11 (L): HA 3.748 3.748 3.677 0.071 RESID 11 (L): C 179.041 179.041 179.206 -0.165 RESID 11 (L): CA 58.346 58.346 57.887 0.459 RESID 11 (L): CB 39.977 39.977 41.372 -1.395 RESID 11 (L): H 8.757 8.757 8.427 0.330 RESID 12 (N): N 116.313 116.313 116.590 -0.277 RESID 12 (N): HA 4.564 4.564 4.519 0.045 RESID 12 (N): C 178.900 178.900 176.674 2.226 RESID 12 (N): CA 54.065 54.065 55.563 -1.498 RESID 12 (N): CB 36.993 36.993 38.755 -1.762 RESID 12 (N): H 8.850 8.850 8.317 0.533 RESID 13 (S): N 114.747 114.747 114.793 -0.046 RESID 13 (S): HA 4.370 4.370 4.184 0.186 RESID 13 (S): C 176.515 176.515 176.565 -0.050 RESID 13 (S): CA 61.141 61.141 61.637 -0.496 RESID 13 (S): CB 63.044 63.044 63.242 -0.198 RESID 13 (S): H 7.672 7.672 7.713 -0.041 RESID 14 (Q): N 119.954 119.954 117.872 2.082 RESID 14 (Q): HA 4.218 4.218 4.203 0.015 RESID 14 (Q): C 178.208 178.208 176.231 1.977 RESID 14 (Q): CA 57.749 57.749 58.054 -0.305 RESID 14 (Q): CB 28.700 28.700 28.793 -0.093 RESID 14 (Q): H 7.573 7.573 7.699 -0.126 RESID 15 (T): N 107.493 107.493 107.274 0.219 RESID 15 (T): HA 3.899 3.899 4.342 -0.443 RESID 15 (T): C 174.683 174.683 174.291 0.392 RESID 15 (T): CA 61.551 61.551 60.531 1.020 RESID 15 (T): CB 69.226 69.226 69.034 0.192 RESID 15 (T): H 7.741 7.741 7.154 0.587 RESID 16 (A): N 124.034 124.034 125.977 -1.943 RESID 16 (A): HA 4.135 4.135 4.037 0.098 RESID 16 (A): C 179.899 179.899 178.822 1.077 RESID 16 (A): CA 56.207 56.207 55.625 0.582 RESID 16 (A): CB 18.724 18.724 18.189 0.536 RESID 16 (A): H 6.873 6.873 7.204 -0.331 RESID 17 (V): N 117.150 117.150 117.822 -0.672 RESID 17 (V): HA 3.714 3.714 3.736 -0.022 RESID 17 (V): C 178.537 178.537 177.310 1.227 RESID 17 (V): CA 66.508 66.508 65.003 1.505 RESID 17 (V): CB 31.693 31.693 31.760 -0.067 RESID 17 (V): H 8.162 8.162 8.426 -0.264 RESID 18 (Q): N 119.489 119.489 119.074 0.415 RESID 18 (Q): HA 4.057 4.057 4.068 -0.011 RESID 18 (Q): C 180.429 180.429 178.543 1.886 RESID 18 (Q): CA 59.699 59.699 59.099 0.600 RESID 18 (Q): CB 29.186 29.186 28.521 0.665 RESID 18 (Q): H 8.451 8.451 7.934 0.517 RESID 19 (F): N 117.940 117.940 118.986 -1.046 RESID 19 (F): HA 4.830 4.830 4.423 0.407 RESID 19 (F): C 177.858 177.858 178.314 -0.456 RESID 19 (F): CA 57.029 57.029 58.781 -1.752 RESID 19 (F): CB 35.905 35.905 38.144 -2.239 RESID 19 (F): H 8.924 8.924 8.664 0.260 RESID 20 (Q): N 120.297 120.297 119.642 0.655 RESID 20 (Q): HA 4.106 4.106 3.962 0.144 RESID 20 (Q): C 178.986 178.986 178.690 0.296 RESID 20 (Q): CA 59.563 59.563 59.709 -0.146 RESID 20 (Q): CB 27.895 27.895 28.567 -0.672 RESID 20 (Q): H 8.264 8.264 8.081 0.183 RESID 21 (Q): N 118.595 118.595 119.207 -0.612 RESID 21 (Q): HA 4.082 4.082 4.055 0.027 RESID 21 (Q): C 178.806 178.806 178.604 0.202 RESID 21 (Q): CA 59.170 59.170 59.035 0.135 RESID 21 (Q): CB 28.196 28.196 28.883 -0.687 RESID 21 (Q): H 8.527 8.527 8.374 0.153 RESID 22 (Y): N 119.594 119.594 121.291 -1.697 RESID 22 (Y): HA 4.247 4.247 4.264 -0.017 RESID 22 (Y): C 177.789 177.789 177.091 0.698 RESID 22 (Y): CA 61.712 61.712 60.282 1.430 RESID 22 (Y): CB 38.724 38.724 38.428 0.296 RESID 22 (Y): H 7.843 7.843 8.167 -0.324 RESID 23 (A): N 120.663 120.663 121.396 -0.733 RESID 23 (A): HA 3.857 3.857 3.694 0.163 RESID 23 (A): C 179.319 179.319 178.676 0.643 RESID 23 (A): CA 55.589 55.589 54.914 0.675 RESID 23 (A): CB 18.482 18.482 18.153 0.329 RESID 23 (A): H 8.612 8.612 8.468 0.144 RESID 24 (A): N 119.002 119.002 120.613 -1.611 RESID 24 (A): HA 3.938 3.938 4.123 -0.185 RESID 24 (A): C 178.987 178.987 179.053 -0.066 RESID 24 (A): CA 54.317 54.317 54.032 0.284 RESID 24 (A): CB 17.891 17.891 18.511 -0.619 RESID 24 (A): H 8.168 8.168 8.061 0.107 RESID 25 (Q): N 115.599 115.599 117.037 -1.438 RESID 25 (Q): HA 4.004 4.004 3.997 0.007 RESID 25 (Q): C 177.818 177.818 178.413 -0.595 RESID 25 (Q): CA 57.454 57.454 58.142 -0.688 RESID 25 (Q): CB 28.455 28.455 28.864 -0.409 RESID 25 (Q): H 7.300 7.300 7.686 -0.386 RESID 26 (Q): N 116.989 116.989 116.421 0.568 RESID 26 (Q): HA 3.704 3.704 3.854 -0.150 RESID 26 (Q): C 175.979 175.979 176.072 -0.093 RESID 26 (Q): CA 56.788 56.788 56.964 -0.176 RESID 26 (Q): CB 29.080 29.080 29.349 -0.269 RESID 26 (Q): H 7.401 7.401 7.294 0.107 RESID 27 (Y): N 114.712 114.712 117.824 -3.112 RESID 27 (Y): HA 5.078 5.078 4.896 0.182 RESID 27 (Y): C 172.931 172.931 173.706 -0.775 RESID 27 (Y): CA 55.167 55.167 54.418 0.749 RESID 27 (Y): CB 39.660 39.660 38.146 1.514 RESID 27 (Y): H 7.675 7.675 7.999 -0.324 RESID 28 (P): HA 4.362 4.362 4.365 -0.003 RESID 28 (P): C 179.333 179.333 178.264 1.069 RESID 28 (P): CA 64.394 64.394 63.642 0.752 RESID 28 (P): CB 31.254 31.254 32.340 -1.086 RESID 29 (G): N 110.091 110.091 112.078 -1.987 RESID 29 (G): C 173.218 173.218 174.330 -1.112 RESID 29 (G): CA 45.912 45.912 45.619 0.293 RESID 29 (G): H 8.826 8.826 8.752 0.074 RESID 30 (N): N 118.603 118.603 120.965 -2.362 RESID 30 (N): HA 4.999 4.999 4.885 0.114 RESID 30 (N): C 173.977 173.977 175.357 -1.380 RESID 30 (N): CA 51.185 51.185 51.453 -0.268 RESID 30 (N): CB 38.426 38.426 37.908 0.518 RESID 30 (N): H 7.293 7.293 7.551 -0.258 RESID 31 (Y): N 125.240 125.240 128.357 -3.117 RESID 31 (Y): HA 3.898 3.898 4.101 -0.203 RESID 31 (Y): C 177.343 177.343 176.771 0.572 RESID 31 (Y): CA 61.811 61.811 62.078 -0.267 RESID 31 (Y): CB 38.357 38.357 38.619 -0.262 RESID 31 (Y): H 8.509 8.509 8.309 0.200 RESID 32 (E): N 118.993 118.993 118.659 0.334 RESID 32 (E): HA 3.900 3.900 3.795 0.105 RESID 32 (E): C 179.549 179.549 178.919 0.630 RESID 32 (E): CA 60.112 60.112 59.684 0.427 RESID 32 (E): CB 29.168 29.168 29.277 -0.109 RESID 32 (E): H 8.714 8.714 8.251 0.463 RESID 33 (Q): N 117.037 117.037 118.318 -1.281 RESID 33 (Q): HA 3.733 3.733 3.817 -0.084 RESID 33 (Q): C 179.119 179.119 178.733 0.386 RESID 33 (Q): CA 57.702 57.702 58.254 -0.552 RESID 33 (Q): CB 27.626 27.626 28.062 -0.436 RESID 33 (Q): H 7.536 7.536 8.391 -0.855 RESID 34 (Q): N 117.723 117.723 119.354 -1.631 RESID 34 (Q): HA 3.811 3.811 4.032 -0.221 RESID 34 (Q): C 177.634 177.634 178.558 -0.924 RESID 34 (Q): CA 60.165 60.165 59.271 0.894 RESID 34 (Q): CB 27.501 27.501 28.534 -1.033 RESID 34 (Q): H 7.968 7.968 8.207 -0.239 RESID 35 (Q): N 115.293 115.293 118.939 -3.646 RESID 35 (Q): HA 3.791 3.791 3.939 -0.148 RESID 35 (Q): C 178.757 178.757 178.601 0.156 RESID 35 (Q): CA 58.610 58.610 58.510 0.100 RESID 35 (Q): CB 28.205 28.205 28.241 -0.036 RESID 35 (Q): H 7.870 7.870 7.987 -0.117 RESID 36 (I): N 120.769 120.769 120.369 0.400 RESID 36 (I): HA 3.564 3.564 3.648 -0.084 RESID 36 (I): C 178.273 178.273 178.150 0.123 RESID 36 (I): CA 65.236 65.236 65.232 0.004 RESID 36 (I): CB 38.373 38.373 37.661 0.712 RESID 36 (I): H 7.503 7.503 8.153 -0.650 RESID 37 (L): N 121.056 121.056 121.337 -0.281 RESID 37 (L): HA 4.309 4.309 4.078 0.231 RESID 37 (L): C 178.348 178.348 178.092 0.256 RESID 37 (L): CA 57.734 57.734 57.596 0.138 RESID 37 (L): CB 41.516 41.516 41.688 -0.172 RESID 37 (L): H 7.678 7.678 7.674 0.004 RESID 38 (I): N 119.334 119.334 120.115 -0.781 RESID 38 (I): HA 3.341 3.341 3.406 -0.065 RESID 38 (I): C 177.371 177.371 177.857 -0.486 RESID 38 (I): CA 67.085 67.085 65.692 1.393 RESID 38 (I): CB 38.349 38.349 37.457 0.892 RESID 38 (I): H 8.702 8.702 8.157 0.545 RESID 39 (R): N 117.798 117.798 119.695 -1.897 RESID 39 (R): HA 4.215 4.215 3.947 0.268 RESID 39 (R): C 179.555 179.555 179.080 0.475 RESID 39 (R): CA 59.459 59.459 60.087 -0.628 RESID 39 (R): CB 29.752 29.752 29.895 -0.143 RESID 39 (R): H 7.739 7.739 8.311 -0.572 RESID 40 (Q): N 119.432 119.432 118.911 0.521 RESID 40 (Q): HA 4.137 4.137 4.017 0.120 RESID 40 (Q): C 179.522 179.522 178.551 0.971 RESID 40 (Q): CA 59.260 59.260 59.061 0.199 RESID 40 (Q): CB 28.358 28.358 28.717 -0.359 RESID 40 (Q): H 7.811 7.811 7.576 0.235 RESID 41 (L): N 121.592 121.592 120.135 1.457 RESID 41 (L): HA 3.687 3.687 3.692 -0.005 RESID 41 (L): C 178.974 178.974 178.994 -0.020 RESID 41 (L): CA 57.963 57.963 57.563 0.400 RESID 41 (L): CB 39.852 39.852 40.894 -1.042 RESID 41 (L): H 8.648 8.648 8.201 0.447 RESID 42 (Q): N 119.054 119.054 118.537 0.517 RESID 42 (Q): HA 4.544 4.544 4.269 0.275 RESID 42 (Q): C 180.176 180.176 178.741 1.435 RESID 42 (Q): CA 59.234 59.234 59.478 -0.244 RESID 42 (Q): CB 27.920 27.920 28.816 -0.896 RESID 42 (Q): H 8.641 8.641 8.533 0.108 RESID 43 (E): N 121.517 121.517 120.844 0.673 RESID 43 (E): HA 4.236 4.236 4.037 0.199 RESID 43 (E): C 179.721 179.721 179.062 0.659 RESID 43 (E): CA 59.667 59.667 59.628 0.039 RESID 43 (E): CB 29.258 29.258 29.483 -0.225 RESID 43 (E): H 8.111 8.111 7.816 0.295 RESID 44 (Q): N 119.240 119.240 117.966 1.274 RESID 44 (Q): HA 4.116 4.116 4.039 0.077 RESID 44 (Q): C 179.012 179.012 178.338 0.674 RESID 44 (Q): CA 59.149 59.149 58.988 0.161 RESID 44 (Q): CB 28.854 28.854 28.751 0.103 RESID 44 (Q): H 8.372 8.372 8.108 0.264 RESID 45 (H): N 121.705 121.705 120.857 0.848 RESID 45 (H): HA 4.280 4.280 4.290 -0.010 RESID 45 (H): C 176.395 176.395 177.289 -0.894 RESID 45 (H): CA 60.359 60.359 59.092 1.267 RESID 45 (H): CB 32.325 32.325 30.529 1.796 RESID 45 (H): H 9.472 9.472 8.309 1.163 RESID 46 (Y): N 119.039 119.039 120.462 -1.423 RESID 46 (Y): HA 3.849 3.849 4.048 -0.199 RESID 46 (Y): C 176.664 176.664 177.981 -1.317 RESID 46 (Y): CA 62.251 62.251 61.850 0.401 RESID 46 (Y): CB 37.672 37.672 38.404 -0.732 RESID 46 (Y): H 8.253 8.253 8.313 -0.060 RESID 47 (Q): N 116.407 116.407 117.638 -1.231 RESID 47 (Q): HA 3.784 3.784 3.839 -0.055 RESID 47 (Q): C 179.048 179.048 178.431 0.617 RESID 47 (Q): CA 58.949 58.949 59.613 -0.664 RESID 47 (Q): CB 28.181 28.181 28.356 -0.175 RESID 47 (Q): H 7.814 7.814 8.116 -0.302 RESID 48 (Q): N 119.803 119.803 119.497 0.306 RESID 48 (Q): HA 3.977 3.977 4.076 -0.099 RESID 48 (Q): C 177.741 177.741 178.262 -0.521 RESID 48 (Q): CA 58.314 58.314 58.342 -0.028 RESID 48 (Q): CB 28.328 28.328 28.373 -0.045 RESID 48 (Q): H 8.645 8.645 8.324 0.321 RESID 49 (Y): N 121.342 121.342 121.720 -0.378 RESID 49 (Y): HA 3.640 3.640 4.113 -0.473 RESID 49 (Y): C 176.021 176.021 177.484 -1.463 RESID 49 (Y): CA 62.109 62.109 61.631 0.478 RESID 49 (Y): CB 38.907 38.907 38.263 0.644 RESID 49 (Y): H 9.105 9.105 8.509 0.596 RESID 50 (M): N 115.522 115.522 118.109 -2.587 RESID 50 (M): HA 4.040 4.040 3.774 0.266 RESID 50 (M): C 179.841 179.841 178.364 1.477 RESID 50 (M): CA 56.623 56.623 56.768 -0.145 RESID 50 (M): CB 30.099 30.099 31.665 -1.565 RESID 50 (M): H 8.060 8.060 8.263 -0.203 RESID 51 (Q): N 118.942 118.942 118.206 0.736 RESID 51 (Q): HA 4.065 4.065 3.909 0.156 RESID 51 (Q): C 178.707 178.707 178.641 0.066 RESID 51 (Q): CA 58.941 58.941 59.016 -0.074 RESID 51 (Q): CB 28.489 28.489 28.021 0.468 RESID 51 (Q): H 7.830 7.830 8.014 -0.184 RESID 52 (Q): N 119.210 119.210 119.452 -0.242 RESID 52 (Q): HA 4.057 4.057 4.094 -0.037 RESID 52 (Q): C 178.738 178.738 178.468 0.270 RESID 52 (Q): CA 58.749 58.749 58.670 0.079 RESID 52 (Q): CB 28.403 28.403 28.926 -0.523 RESID 52 (Q): H 8.187 8.187 7.833 0.354 RESID 53 (L): N 121.233 121.233 121.332 -0.099 RESID 53 (L): HA 3.841 3.841 3.818 0.023 RESID 53 (L): C 179.191 179.191 177.964 1.227 RESID 53 (L): CA 57.745 57.745 57.649 0.096 RESID 53 (L): CB 41.866 41.866 41.174 0.692 RESID 53 (L): H 8.441 8.441 8.134 0.307 RESID 54 (Y): N 118.505 118.505 119.415 -0.910 RESID 54 (Y): HA 4.318 4.318 3.887 0.431 RESID 54 (Y): C 177.535 177.535 177.446 0.089 RESID 54 (Y): CA 60.477 60.477 62.133 -1.655 RESID 54 (Y): CB 37.786 37.786 38.327 -0.541 RESID 54 (Y): H 7.819 7.819 8.187 -0.368 RESID 55 (Q): N 117.299 117.299 117.826 -0.527 RESID 55 (Q): HA 3.899 3.899 4.008 -0.109 RESID 55 (Q): C 179.041 179.041 178.497 0.544 RESID 55 (Q): CA 58.709 58.709 58.938 -0.229 RESID 55 (Q): CB 28.215 28.215 28.752 -0.537 RESID 55 (Q): H 7.735 7.735 7.650 0.085 RESID 56 (V): N 120.879 120.879 120.263 0.616 RESID 56 (V): HA 3.792 3.792 3.603 0.189 RESID 56 (V): C 178.262 178.262 178.152 0.110 RESID 56 (V): CA 65.942 65.942 66.567 -0.625 RESID 56 (V): CB 31.879 31.879 31.314 0.565 RESID 56 (V): H 8.014 8.014 7.952 0.062 RESID 57 (Q): N 120.513 120.513 118.851 1.662 RESID 57 (Q): HA 4.060 4.060 4.328 -0.268 RESID 57 (Q): C 178.772 178.772 178.385 0.387 RESID 57 (Q): CA 58.616 58.616 58.047 0.569 RESID 57 (Q): CB 27.985 27.985 27.963 0.022 RESID 57 (Q): H 8.103 8.103 8.168 -0.065 RESID 58 (L): N 121.244 121.244 121.530 -0.286 RESID 58 (L): HA 4.005 4.005 3.890 0.115 RESID 58 (L): C 179.134 179.134 178.333 0.801 RESID 58 (L): CA 57.506 57.506 57.341 0.165 RESID 58 (L): CB 41.803 41.803 40.970 0.833 RESID 58 (L): H 8.176 8.176 8.114 0.062 RESID 59 (A): N 121.608 121.608 121.499 0.109 RESID 59 (A): HA 4.165 4.165 3.952 0.213 RESID 59 (A): C 180.497 180.497 179.862 0.635 RESID 59 (A): CA 54.582 54.582 54.830 -0.248 RESID 59 (A): CB 18.053 18.053 18.478 -0.425 RESID 59 (A): H 7.833 7.833 8.234 -0.401 RESID 60 (Q): N 118.335 118.335 118.028 0.307 RESID 60 (Q): HA 4.148 4.148 3.900 0.248 RESID 60 (Q): C 178.334 178.334 178.603 -0.269 RESID 60 (Q): CA 57.977 57.977 58.747 -0.770 RESID 60 (Q): CB 28.435 28.435 28.633 -0.198 RESID 60 (Q): H 8.081 8.081 8.044 0.037 RESID 61 (Q): N 120.206 120.206 119.935 0.271 RESID 61 (Q): HA 4.162 4.162 3.993 0.169 RESID 61 (Q): C 178.002 178.002 178.480 -0.478 RESID 61 (Q): CA 57.905 57.905 58.592 -0.687 RESID 61 (Q): CB 28.579 28.579 28.260 0.319 RESID 61 (Q): H 8.111 8.111 8.211 -0.100 RESID 62 (Q): N 118.980 118.980 119.449 -0.469 RESID 62 (Q): HA 4.129 4.129 3.953 0.176 RESID 62 (Q): C 177.624 177.624 178.435 -0.811 RESID 62 (Q): CA 57.636 57.636 58.846 -1.210 RESID 62 (Q): CB 28.636 28.636 28.755 -0.119 RESID 62 (Q): H 8.203 8.203 8.472 -0.269 RESID 63 (A): N 122.712 122.712 122.296 0.416 RESID 63 (A): HA 4.206 4.206 4.119 0.087 RESID 63 (A): C 178.922 178.922 178.892 0.030 RESID 63 (A): CA 53.896 53.896 54.599 -0.703 RESID 63 (A): CB 18.459 18.459 18.262 0.197 RESID 63 (A): H 8.004 8.004 7.937 0.067 RESID 64 (A): N 120.813 120.813 119.844 0.969 RESID 64 (A): HA 4.232 4.232 4.158 0.074 RESID 64 (A): C 178.732 178.732 178.635 0.097 RESID 64 (A): CA 53.516 53.516 53.970 -0.454 RESID 64 (A): CB 18.630 18.630 19.186 -0.556 RESID 64 (A): H 7.837 7.837 7.742 0.095 RESID 65 (L): N 119.196 119.196 119.283 -0.087 RESID 65 (L): HA 4.257 4.257 4.307 -0.050 RESID 65 (L): C 178.038 178.038 177.878 0.160 RESID 65 (L): CA 55.822 55.822 56.312 -0.490 RESID 65 (L): CB 42.264 42.264 42.156 0.109 RESID 65 (L): H 7.765 7.765 7.726 0.039 RESID 66 (Q): N 119.365 119.365 115.069 4.296 RESID 66 (Q): HA 4.275 4.275 3.936 0.339 RESID 66 (Q): C 176.120 176.120 175.053 1.067 RESID 66 (Q): CA 56.067 56.067 56.980 -0.913 RESID 66 (Q): CB 29.132 29.132 26.670 2.462 RESID 66 (Q): H 7.967 7.967 8.110 -0.143 RESID 67 (K): N 121.521 121.521 118.079 3.442 RESID 67 (K): HA 4.309 4.309 4.487 -0.178 RESID 67 (K): C 176.437 176.437 175.920 0.517 RESID 67 (K): CA 56.389 56.389 55.798 0.591 RESID 67 (K): CB 33.041 33.041 32.815 0.226 RESID 67 (K): H 8.053 8.053 8.168 -0.115 RESID 68 (Q): N 121.970 121.970 119.040 2.930 RESID 68 (Q): HA 4.339 4.339 4.433 -0.094 RESID 68 (Q): C 175.120 175.120 175.759 -0.639 RESID 68 (Q): CA 56.000 56.000 55.124 0.876 RESID 68 (Q): CB 29.498 29.498 27.991 1.507 RESID 68 (Q): H 8.314 8.314 8.130 0.184 N HA C CA CB H RESID 3 (Q): -2.243 0.026 -0.994 -1.319 0.111 0.025 RESID 4 (K): 2.575 0.014 -0.852 0.774 0.480 -0.227 RESID 5 (Q): -2.099 -0.035 0.422 0.773 -0.214 0.594 RESID 6 (Q): -0.102 0.050 0.635 0.246 0.476 0.167 RESID 7 (I): -0.434 -0.264 -0.373 1.988 1.061 0.657 RESID 8 (M): -1.870 -0.013 -1.440 -0.018 0.556 0.079 RESID 9 (A): -1.995 -0.041 1.488 0.393 -0.258 -0.542 RESID 10 (A): -1.106 0.150 1.781 0.348 0.864 -0.056 RESID 11 (L): 2.158 0.071 -0.165 0.459 -1.395 0.330 RESID 12 (N): -0.277 0.045 2.226 -1.498 -1.762 0.533 RESID 13 (S): -0.046 0.186 -0.050 -0.496 -0.198 -0.041 RESID 14 (Q): 2.082 0.015 1.977 -0.305 -0.093 -0.126 RESID 15 (T): 0.219 -0.443 0.392 1.020 0.192 0.587 RESID 16 (A): -1.943 0.098 1.077 0.582 0.536 -0.331 RESID 17 (V): -0.672 -0.022 1.227 1.505 -0.067 -0.264 RESID 18 (Q): 0.415 -0.011 1.886 0.600 0.665 0.517 RESID 19 (F): -1.046 0.407 -0.456 -1.752 -2.239 0.260 RESID 20 (Q): 0.655 0.144 0.296 -0.146 -0.672 0.183 RESID 21 (Q): -0.612 0.027 0.202 0.135 -0.687 0.153 RESID 22 (Y): -1.697 -0.017 0.698 1.430 0.296 -0.324 RESID 23 (A): -0.733 0.163 0.643 0.675 0.329 0.144 RESID 24 (A): -1.611 -0.185 -0.066 0.284 -0.619 0.107 RESID 25 (Q): -1.438 0.007 -0.595 -0.688 -0.409 -0.386 RESID 26 (Q): 0.568 -0.150 -0.093 -0.176 -0.269 0.107 RESID 27 (Y): -3.112 0.182 -0.775 0.749 1.514 -0.324 RESID 28 (P): ----- -0.003 1.069 0.752 -1.086 ----- RESID 29 (G): -1.987 ----- -1.112 0.293 ----- 0.074 RESID 30 (N): -2.362 0.114 -1.380 -0.268 0.518 -0.258 RESID 31 (Y): -3.117 -0.203 0.572 -0.267 -0.262 0.200 RESID 32 (E): 0.334 0.105 0.630 0.427 -0.109 0.463 RESID 33 (Q): -1.281 -0.084 0.386 -0.552 -0.436 -0.855 RESID 34 (Q): -1.631 -0.221 -0.924 0.894 -1.033 -0.239 RESID 35 (Q): -3.646 -0.148 0.156 0.100 -0.036 -0.117 RESID 36 (I): 0.400 -0.084 0.123 0.004 0.712 -0.650 RESID 37 (L): -0.281 0.231 0.256 0.138 -0.172 0.004 RESID 38 (I): -0.781 -0.065 -0.486 1.393 0.892 0.545 RESID 39 (R): -1.897 0.268 0.475 -0.628 -0.143 -0.572 RESID 40 (Q): 0.521 0.120 0.971 0.199 -0.359 0.235 RESID 41 (L): 1.457 -0.005 -0.020 0.400 -1.042 0.447 RESID 42 (Q): 0.517 0.275 1.435 -0.244 -0.896 0.108 RESID 43 (E): 0.673 0.199 0.659 0.039 -0.225 0.295 RESID 44 (Q): 1.274 0.077 0.674 0.161 0.103 0.264 RESID 45 (H): 0.848 -0.010 -0.894 1.267 1.796 1.163 RESID 46 (Y): -1.423 -0.199 -1.317 0.401 -0.732 -0.060 RESID 47 (Q): -1.231 -0.055 0.617 -0.664 -0.175 -0.302 RESID 48 (Q): 0.306 -0.099 -0.521 -0.028 -0.045 0.321 RESID 49 (Y): -0.378 -0.473 -1.463 0.478 0.644 0.596 RESID 50 (M): -2.587 0.266 1.477 -0.145 -1.565 -0.203 RESID 51 (Q): 0.736 0.156 0.066 -0.074 0.468 -0.184 RESID 52 (Q): -0.242 -0.037 0.270 0.079 -0.523 0.354 RESID 53 (L): -0.099 0.023 1.227 0.096 0.692 0.307 RESID 54 (Y): -0.910 0.431 0.089 -1.655 -0.541 -0.368 RESID 55 (Q): -0.527 -0.109 0.544 -0.229 -0.537 0.085 RESID 56 (V): 0.616 0.189 0.110 -0.625 0.565 0.062 RESID 57 (Q): 1.662 -0.268 0.387 0.569 0.022 -0.065 RESID 58 (L): -0.286 0.115 0.801 0.165 0.833 0.062 RESID 59 (A): 0.109 0.213 0.635 -0.248 -0.425 -0.401 RESID 60 (Q): 0.307 0.248 -0.269 -0.770 -0.198 0.037 RESID 61 (Q): 0.271 0.169 -0.478 -0.687 0.319 -0.100 RESID 62 (Q): -0.469 0.176 -0.811 -1.210 -0.119 -0.269 RESID 63 (A): 0.416 0.087 0.030 -0.703 0.197 0.067 RESID 64 (A): 0.969 0.074 0.097 -0.454 -0.556 0.095 RESID 65 (L): -0.087 -0.050 0.160 -0.490 0.109 0.039 RESID 66 (Q): 4.296 0.339 1.067 -0.913 2.462 -0.143 RESID 67 (K): 3.442 -0.178 0.517 0.591 0.226 -0.115 RESID 68 (Q): 2.930 -0.094 -0.639 0.876 1.507 0.184 DATA CS_STAT_INFO N RMS: 1.574 ppm Count: 65 Average Difference: 0.269 +/- 1.563 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 68 Average Difference: -0.034 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 67 Average Difference: -0.221 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 0.751 ppm Count: 67 Average Difference: -0.074 +/- 0.753 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 66 Average Difference: 0.067 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 65 Average Difference: -0.045 +/- 0.355 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.274 0.173 RESID 2 (Q): C 176.144 176.144 176.882 -0.738 RESID 2 (Q): CA 56.209 56.209 56.450 -0.241 RESID 2 (Q): CB 29.459 29.459 28.614 0.845 RESID 3 (Q): N 122.052 122.052 120.015 2.037 RESID 3 (Q): HA 4.323 4.323 4.083 0.240 RESID 3 (Q): C 176.988 176.988 177.060 -0.072 RESID 3 (Q): CA 57.403 57.403 57.983 -0.580 RESID 3 (Q): CB 29.239 29.239 27.308 1.931 RESID 3 (Q): H 8.780 8.780 8.547 0.233 RESID 4 (K): N 121.855 121.855 120.970 0.885 RESID 4 (K): HA 4.004 4.004 3.963 0.041 RESID 4 (K): C 177.638 177.638 178.331 -0.693 RESID 4 (K): CA 60.239 60.239 59.413 0.826 RESID 4 (K): CB 32.699 32.699 31.895 0.804 RESID 4 (K): H 8.528 8.528 7.510 1.018 RESID 5 (Q): N 116.397 116.397 117.415 -1.018 RESID 5 (Q): HA 3.941 3.941 3.943 -0.002 RESID 5 (Q): C 178.761 178.761 178.396 0.365 RESID 5 (Q): CA 59.349 59.349 59.437 -0.088 RESID 5 (Q): CB 27.950 27.950 28.528 -0.578 RESID 5 (Q): H 8.223 8.223 7.938 0.285 RESID 6 (Q): N 119.262 119.262 118.490 0.772 RESID 6 (Q): HA 4.128 4.128 4.163 -0.035 RESID 6 (Q): C 179.018 179.018 178.618 0.400 RESID 6 (Q): CA 59.089 59.089 58.438 0.651 RESID 6 (Q): CB 28.710 28.710 28.146 0.564 RESID 6 (Q): H 7.848 7.848 7.732 0.116 RESID 7 (I): N 121.296 121.296 122.242 -0.946 RESID 7 (I): HA 3.583 3.583 3.842 -0.259 RESID 7 (I): C 177.833 177.833 178.166 -0.333 RESID 7 (I): CA 65.129 65.129 63.359 1.770 RESID 7 (I): CB 38.206 38.206 37.182 1.024 RESID 7 (I): H 8.095 8.095 7.602 0.493 RESID 8 (M): N 117.603 117.603 119.018 -1.415 RESID 8 (M): HA 3.985 3.985 4.049 -0.064 RESID 8 (M): C 177.355 177.355 178.745 -1.390 RESID 8 (M): CA 59.932 59.932 59.766 0.166 RESID 8 (M): CB 32.721 32.721 32.191 0.531 RESID 8 (M): H 8.672 8.672 8.531 0.141 RESID 9 (A): N 118.774 118.774 121.613 -2.839 RESID 9 (A): HA 4.046 4.046 4.011 0.035 RESID 9 (A): C 180.546 180.546 179.013 1.533 RESID 9 (A): CA 55.385 55.385 55.163 0.222 RESID 9 (A): CB 17.898 17.898 18.066 -0.168 RESID 9 (A): H 7.795 7.795 8.374 -0.579 RESID 10 (A): N 120.854 120.854 121.603 -0.749 RESID 10 (A): HA 4.205 4.205 4.047 0.158 RESID 10 (A): C 181.200 181.200 179.523 1.677 RESID 10 (A): CA 55.012 55.012 54.760 0.252 RESID 10 (A): CB 19.261 19.261 18.441 0.820 RESID 10 (A): H 7.438 7.438 7.762 -0.324 RESID 11 (L): N 120.775 120.775 118.567 2.208 RESID 11 (L): HA 3.748 3.748 3.745 0.003 RESID 11 (L): C 179.041 179.041 179.079 -0.038 RESID 11 (L): CA 58.346 58.346 58.003 0.343 RESID 11 (L): CB 39.977 39.977 41.356 -1.379 RESID 11 (L): H 8.757 8.757 8.485 0.272 RESID 12 (N): N 116.313 116.313 117.831 -1.518 RESID 12 (N): HA 4.564 4.564 4.540 0.024 RESID 12 (N): C 178.900 178.900 177.442 1.458 RESID 12 (N): CA 54.065 54.065 55.784 -1.719 RESID 12 (N): CB 36.993 36.993 38.725 -1.732 RESID 12 (N): H 8.850 8.850 8.628 0.222 RESID 13 (S): N 114.747 114.747 115.920 -1.173 RESID 13 (S): HA 4.370 4.370 4.169 0.201 RESID 13 (S): C 176.515 176.515 176.509 0.006 RESID 13 (S): CA 61.141 61.141 61.690 -0.549 RESID 13 (S): CB 63.044 63.044 63.144 -0.100 RESID 13 (S): H 7.672 7.672 7.737 -0.065 RESID 14 (Q): N 119.954 119.954 117.624 2.330 RESID 14 (Q): HA 4.218 4.218 4.217 0.001 RESID 14 (Q): C 178.208 178.208 176.616 1.592 RESID 14 (Q): CA 57.749 57.749 57.999 -0.250 RESID 14 (Q): CB 28.700 28.700 28.577 0.123 RESID 14 (Q): H 7.573 7.573 7.818 -0.245 RESID 15 (T): N 107.493 107.493 107.557 -0.064 RESID 15 (T): HA 3.899 3.899 4.376 -0.477 RESID 15 (T): C 174.683 174.683 174.413 0.270 RESID 15 (T): CA 61.551 61.551 60.567 0.984 RESID 15 (T): CB 69.226 69.226 69.581 -0.355 RESID 15 (T): H 7.741 7.741 7.213 0.528 RESID 16 (A): N 124.034 124.034 125.809 -1.775 RESID 16 (A): HA 4.135 4.135 4.007 0.128 RESID 16 (A): C 179.899 179.899 178.789 1.110 RESID 16 (A): CA 56.207 56.207 55.772 0.435 RESID 16 (A): CB 18.724 18.724 18.232 0.492 RESID 16 (A): H 6.873 6.873 7.203 -0.330 RESID 17 (V): N 117.150 117.150 117.452 -0.302 RESID 17 (V): HA 3.714 3.714 3.769 -0.055 RESID 17 (V): C 178.537 178.537 177.188 1.349 RESID 17 (V): CA 66.508 66.508 64.950 1.558 RESID 17 (V): CB 31.693 31.693 31.807 -0.114 RESID 17 (V): H 8.162 8.162 8.380 -0.218 RESID 18 (Q): N 119.489 119.489 119.163 0.326 RESID 18 (Q): HA 4.057 4.057 4.345 -0.288 RESID 18 (Q): C 180.429 180.429 178.713 1.716 RESID 18 (Q): CA 59.699 59.699 58.891 0.808 RESID 18 (Q): CB 29.186 29.186 28.659 0.527 RESID 18 (Q): H 8.451 8.451 8.004 0.447 RESID 19 (F): N 117.940 117.940 119.121 -1.181 RESID 19 (F): HA 4.830 4.830 4.563 0.267 RESID 19 (F): C 177.858 177.858 178.044 -0.186 RESID 19 (F): CA 57.029 57.029 58.135 -1.106 RESID 19 (F): CB 35.905 35.905 38.322 -2.417 RESID 19 (F): H 8.924 8.924 8.753 0.171 RESID 20 (Q): N 120.297 120.297 120.026 0.271 RESID 20 (Q): HA 4.106 4.106 3.984 0.122 RESID 20 (Q): C 178.986 178.986 178.565 0.421 RESID 20 (Q): CA 59.563 59.563 59.888 -0.325 RESID 20 (Q): CB 27.895 27.895 28.533 -0.638 RESID 20 (Q): H 8.264 8.264 8.279 -0.015 RESID 21 (Q): N 118.595 118.595 119.303 -0.708 RESID 21 (Q): HA 4.082 4.082 4.076 0.006 RESID 21 (Q): C 178.806 178.806 178.459 0.347 RESID 21 (Q): CA 59.170 59.170 59.103 0.067 RESID 21 (Q): CB 28.196 28.196 28.814 -0.618 RESID 21 (Q): H 8.527 8.527 8.432 0.095 RESID 22 (Y): N 119.594 119.594 121.021 -1.427 RESID 22 (Y): HA 4.247 4.247 4.167 0.080 RESID 22 (Y): C 177.789 177.789 177.068 0.721 RESID 22 (Y): CA 61.712 61.712 60.730 0.982 RESID 22 (Y): CB 38.724 38.724 38.340 0.384 RESID 22 (Y): H 7.843 7.843 7.797 0.046 RESID 23 (A): N 120.663 120.663 121.304 -0.641 RESID 23 (A): HA 3.857 3.857 3.754 0.103 RESID 23 (A): C 179.319 179.319 178.787 0.532 RESID 23 (A): CA 55.589 55.589 55.004 0.585 RESID 23 (A): CB 18.482 18.482 18.238 0.243 RESID 23 (A): H 8.612 8.612 8.661 -0.049 RESID 24 (A): N 119.002 119.002 121.096 -2.094 RESID 24 (A): HA 3.938 3.938 4.093 -0.155 RESID 24 (A): C 178.987 178.987 178.924 0.063 RESID 24 (A): CA 54.317 54.317 54.411 -0.094 RESID 24 (A): CB 17.891 17.891 18.806 -0.915 RESID 24 (A): H 8.168 8.168 8.135 0.033 RESID 25 (Q): N 115.599 115.599 116.339 -0.740 RESID 25 (Q): HA 4.004 4.004 4.025 -0.021 RESID 25 (Q): C 177.818 177.818 178.062 -0.244 RESID 25 (Q): CA 57.454 57.454 57.884 -0.430 RESID 25 (Q): CB 28.455 28.455 28.685 -0.230 RESID 25 (Q): H 7.300 7.300 7.839 -0.539 RESID 26 (Q): N 116.989 116.989 117.685 -0.696 RESID 26 (Q): HA 3.704 3.704 3.900 -0.196 RESID 26 (Q): C 175.979 175.979 176.055 -0.076 RESID 26 (Q): CA 56.788 56.788 56.923 -0.135 RESID 26 (Q): CB 29.080 29.080 29.538 -0.458 RESID 26 (Q): H 7.401 7.401 7.408 -0.007 RESID 27 (Y): N 114.712 114.712 117.971 -3.259 RESID 27 (Y): HA 5.078 5.078 4.913 0.165 RESID 27 (Y): C 172.931 172.931 173.736 -0.805 RESID 27 (Y): CA 55.167 55.167 54.793 0.374 RESID 27 (Y): CB 39.660 39.660 38.214 1.446 RESID 27 (Y): H 7.675 7.675 8.044 -0.369 RESID 28 (P): HA 4.362 4.362 4.478 -0.116 RESID 28 (P): C 179.333 179.333 177.960 1.373 RESID 28 (P): CA 64.394 64.394 63.789 0.605 RESID 28 (P): CB 31.254 31.254 32.136 -0.883 RESID 29 (G): N 110.091 110.091 112.102 -2.011 RESID 29 (G): C 173.218 173.218 174.569 -1.351 RESID 29 (G): CA 45.912 45.912 45.329 0.583 RESID 29 (G): H 8.826 8.826 8.872 -0.046 RESID 30 (N): N 118.603 118.603 121.522 -2.919 RESID 30 (N): HA 4.999 4.999 5.122 -0.123 RESID 30 (N): C 173.977 173.977 174.648 -0.671 RESID 30 (N): CA 51.185 51.185 51.006 0.179 RESID 30 (N): CB 38.426 38.426 37.919 0.507 RESID 30 (N): H 7.293 7.293 7.818 -0.525 RESID 31 (Y): N 125.240 125.240 126.097 -0.857 RESID 31 (Y): HA 3.898 3.898 4.051 -0.153 RESID 31 (Y): C 177.343 177.343 176.669 0.674 RESID 31 (Y): CA 61.811 61.811 62.812 -1.001 RESID 31 (Y): CB 38.357 38.357 38.671 -0.314 RESID 31 (Y): H 8.509 8.509 7.922 0.587 RESID 32 (E): N 118.993 118.993 118.069 0.924 RESID 32 (E): HA 3.900 3.900 3.562 0.338 RESID 32 (E): C 179.549 179.549 178.848 0.701 RESID 32 (E): CA 60.112 60.112 59.734 0.377 RESID 32 (E): CB 29.168 29.168 28.837 0.331 RESID 32 (E): H 8.714 8.714 8.693 0.021 RESID 33 (Q): N 117.037 117.037 117.618 -0.581 RESID 33 (Q): HA 3.733 3.733 3.820 -0.087 RESID 33 (Q): C 179.119 179.119 178.654 0.465 RESID 33 (Q): CA 57.702 57.702 58.313 -0.611 RESID 33 (Q): CB 27.626 27.626 27.619 0.007 RESID 33 (Q): H 7.536 7.536 7.930 -0.394 RESID 34 (Q): N 117.723 117.723 119.714 -1.991 RESID 34 (Q): HA 3.811 3.811 4.011 -0.200 RESID 34 (Q): C 177.634 177.634 178.433 -0.799 RESID 34 (Q): CA 60.165 60.165 59.294 0.871 RESID 34 (Q): CB 27.501 27.501 28.573 -1.072 RESID 34 (Q): H 7.968 7.968 8.119 -0.151 RESID 35 (Q): N 115.293 115.293 119.095 -3.802 RESID 35 (Q): HA 3.791 3.791 3.964 -0.173 RESID 35 (Q): C 178.757 178.757 178.570 0.187 RESID 35 (Q): CA 58.610 58.610 58.500 0.110 RESID 35 (Q): CB 28.205 28.205 28.156 0.049 RESID 35 (Q): H 7.870 7.870 7.993 -0.123 RESID 36 (I): N 120.769 120.769 120.300 0.469 RESID 36 (I): HA 3.564 3.564 3.660 -0.096 RESID 36 (I): C 178.273 178.273 178.053 0.220 RESID 36 (I): CA 65.236 65.236 65.188 0.048 RESID 36 (I): CB 38.373 38.373 37.675 0.698 RESID 36 (I): H 7.503 7.503 7.929 -0.426 RESID 37 (L): N 121.056 121.056 121.419 -0.363 RESID 37 (L): HA 4.309 4.309 4.057 0.252 RESID 37 (L): C 178.348 178.348 178.134 0.214 RESID 37 (L): CA 57.734 57.734 57.629 0.105 RESID 37 (L): CB 41.516 41.516 41.690 -0.174 RESID 37 (L): H 7.678 7.678 7.565 0.113 RESID 38 (I): N 119.334 119.334 119.865 -0.531 RESID 38 (I): HA 3.341 3.341 3.485 -0.144 RESID 38 (I): C 177.371 177.371 177.535 -0.164 RESID 38 (I): CA 67.085 67.085 65.826 1.259 RESID 38 (I): CB 38.349 38.349 37.708 0.641 RESID 38 (I): H 8.702 8.702 8.454 0.248 RESID 39 (R): N 117.798 117.798 120.290 -2.492 RESID 39 (R): HA 4.215 4.215 4.340 -0.125 RESID 39 (R): C 179.555 179.555 178.660 0.895 RESID 39 (R): CA 59.459 59.459 59.051 0.408 RESID 39 (R): CB 29.752 29.752 29.694 0.058 RESID 39 (R): H 7.739 7.739 8.436 -0.697 RESID 40 (Q): N 119.432 119.432 119.455 -0.023 RESID 40 (Q): HA 4.137 4.137 4.075 0.062 RESID 40 (Q): C 179.522 179.522 178.728 0.794 RESID 40 (Q): CA 59.260 59.260 58.746 0.514 RESID 40 (Q): CB 28.358 28.358 28.360 -0.002 RESID 40 (Q): H 7.811 7.811 7.684 0.127 RESID 41 (L): N 121.592 121.592 120.702 0.890 RESID 41 (L): HA 3.687 3.687 3.821 -0.134 RESID 41 (L): C 178.974 178.974 179.052 -0.078 RESID 41 (L): CA 57.963 57.963 57.259 0.704 RESID 41 (L): CB 39.852 39.852 40.671 -0.819 RESID 41 (L): H 8.648 8.648 8.276 0.372 RESID 42 (Q): N 119.054 119.054 118.926 0.128 RESID 42 (Q): HA 4.544 4.544 4.333 0.211 RESID 42 (Q): C 180.176 180.176 178.902 1.274 RESID 42 (Q): CA 59.234 59.234 59.512 -0.278 RESID 42 (Q): CB 27.920 27.920 28.730 -0.810 RESID 42 (Q): H 8.641 8.641 8.681 -0.040 RESID 43 (E): N 121.517 121.517 120.969 0.548 RESID 43 (E): HA 4.236 4.236 4.060 0.176 RESID 43 (E): C 179.721 179.721 178.954 0.767 RESID 43 (E): CA 59.667 59.667 59.571 0.096 RESID 43 (E): CB 29.258 29.258 29.526 -0.268 RESID 43 (E): H 8.111 8.111 8.137 -0.026 RESID 44 (Q): N 119.240 119.240 118.556 0.684 RESID 44 (Q): HA 4.116 4.116 4.011 0.105 RESID 44 (Q): C 179.012 179.012 178.399 0.613 RESID 44 (Q): CA 59.149 59.149 59.046 0.103 RESID 44 (Q): CB 28.854 28.854 28.808 0.045 RESID 44 (Q): H 8.372 8.372 7.966 0.406 RESID 45 (H): N 121.705 121.705 120.491 1.214 RESID 45 (H): HA 4.280 4.280 4.284 -0.004 RESID 45 (H): C 176.395 176.395 177.344 -0.949 RESID 45 (H): CA 60.359 60.359 59.072 1.287 RESID 45 (H): CB 32.325 32.325 30.572 1.754 RESID 45 (H): H 9.472 9.472 8.563 0.909 RESID 46 (Y): N 119.039 119.039 120.039 -1.000 RESID 46 (Y): HA 3.849 3.849 4.069 -0.220 RESID 46 (Y): C 176.664 176.664 178.119 -1.455 RESID 46 (Y): CA 62.251 62.251 62.038 0.213 RESID 46 (Y): CB 37.672 37.672 38.413 -0.741 RESID 46 (Y): H 8.253 8.253 8.326 -0.073 RESID 47 (Q): N 116.407 116.407 117.822 -1.415 RESID 47 (Q): HA 3.784 3.784 3.832 -0.048 RESID 47 (Q): C 179.048 179.048 178.421 0.627 RESID 47 (Q): CA 58.949 58.949 59.160 -0.211 RESID 47 (Q): CB 28.181 28.181 28.561 -0.380 RESID 47 (Q): H 7.814 7.814 8.166 -0.352 RESID 48 (Q): N 119.803 119.803 119.582 0.221 RESID 48 (Q): HA 3.977 3.977 4.068 -0.091 RESID 48 (Q): C 177.741 177.741 178.150 -0.409 RESID 48 (Q): CA 58.314 58.314 58.455 -0.141 RESID 48 (Q): CB 28.328 28.328 28.438 -0.110 RESID 48 (Q): H 8.645 8.645 8.466 0.179 RESID 49 (Y): N 121.342 121.342 121.467 -0.125 RESID 49 (Y): HA 3.640 3.640 4.155 -0.515 RESID 49 (Y): C 176.021 176.021 177.455 -1.434 RESID 49 (Y): CA 62.109 62.109 61.075 1.034 RESID 49 (Y): CB 38.907 38.907 38.140 0.767 RESID 49 (Y): H 9.105 9.105 8.536 0.569 RESID 50 (M): N 115.522 115.522 118.396 -2.874 RESID 50 (M): HA 4.040 4.040 3.435 0.605 RESID 50 (M): C 179.841 179.841 177.930 1.911 RESID 50 (M): CA 56.623 56.623 58.531 -1.908 RESID 50 (M): CB 30.099 30.099 32.125 -2.026 RESID 50 (M): H 8.060 8.060 7.958 0.102 RESID 51 (Q): N 118.942 118.942 118.842 0.100 RESID 51 (Q): HA 4.065 4.065 3.806 0.259 RESID 51 (Q): C 178.707 178.707 178.306 0.401 RESID 51 (Q): CA 58.941 58.941 59.300 -0.358 RESID 51 (Q): CB 28.489 28.489 28.516 -0.027 RESID 51 (Q): H 7.830 7.830 7.921 -0.091 RESID 52 (Q): N 119.210 119.210 119.343 -0.133 RESID 52 (Q): HA 4.057 4.057 4.080 -0.023 RESID 52 (Q): C 178.738 178.738 178.495 0.243 RESID 52 (Q): CA 58.749 58.749 58.245 0.504 RESID 52 (Q): CB 28.403 28.403 28.491 -0.088 RESID 52 (Q): H 8.187 8.187 7.863 0.324 RESID 53 (L): N 121.233 121.233 121.573 -0.340 RESID 53 (L): HA 3.841 3.841 3.852 -0.011 RESID 53 (L): C 179.191 179.191 178.062 1.129 RESID 53 (L): CA 57.745 57.745 58.033 -0.289 RESID 53 (L): CB 41.866 41.866 41.289 0.577 RESID 53 (L): H 8.441 8.441 8.239 0.202 RESID 54 (Y): N 118.505 118.505 118.386 0.119 RESID 54 (Y): HA 4.318 4.318 3.906 0.412 RESID 54 (Y): C 177.535 177.535 177.687 -0.152 RESID 54 (Y): CA 60.477 60.477 62.222 -1.746 RESID 54 (Y): CB 37.786 37.786 38.229 -0.443 RESID 54 (Y): H 7.819 7.819 8.473 -0.654 RESID 55 (Q): N 117.299 117.299 117.694 -0.395 RESID 55 (Q): HA 3.899 3.899 4.092 -0.193 RESID 55 (Q): C 179.041 179.041 178.346 0.695 RESID 55 (Q): CA 58.709 58.709 58.904 -0.195 RESID 55 (Q): CB 28.215 28.215 28.742 -0.527 RESID 55 (Q): H 7.735 7.735 7.772 -0.037 RESID 56 (V): N 120.879 120.879 120.547 0.332 RESID 56 (V): HA 3.792 3.792 3.637 0.155 RESID 56 (V): C 178.262 178.262 177.796 0.466 RESID 56 (V): CA 65.942 65.942 66.786 -0.844 RESID 56 (V): CB 31.879 31.879 31.515 0.364 RESID 56 (V): H 8.014 8.014 7.903 0.111 RESID 57 (Q): N 120.513 120.513 120.093 0.420 RESID 57 (Q): HA 4.060 4.060 4.288 -0.228 RESID 57 (Q): C 178.772 178.772 178.420 0.352 RESID 57 (Q): CA 58.616 58.616 58.255 0.361 RESID 57 (Q): CB 27.985 27.985 27.980 0.006 RESID 57 (Q): H 8.103 8.103 8.213 -0.110 RESID 58 (L): N 121.244 121.244 121.787 -0.543 RESID 58 (L): HA 4.005 4.005 4.098 -0.093 RESID 58 (L): C 179.134 179.134 178.240 0.894 RESID 58 (L): CA 57.506 57.506 57.215 0.291 RESID 58 (L): CB 41.803 41.803 41.549 0.254 RESID 58 (L): H 8.176 8.176 7.648 0.528 RESID 59 (A): N 121.608 121.608 121.533 0.075 RESID 59 (A): HA 4.165 4.165 3.901 0.264 RESID 59 (A): C 180.497 180.497 179.838 0.659 RESID 59 (A): CA 54.582 54.582 55.274 -0.692 RESID 59 (A): CB 18.053 18.053 18.154 -0.101 RESID 59 (A): H 7.833 7.833 8.179 -0.346 RESID 60 (Q): N 118.335 118.335 117.874 0.461 RESID 60 (Q): HA 4.148 4.148 3.896 0.252 RESID 60 (Q): C 178.334 178.334 178.438 -0.104 RESID 60 (Q): CA 57.977 57.977 58.957 -0.980 RESID 60 (Q): CB 28.435 28.435 28.634 -0.199 RESID 60 (Q): H 8.081 8.081 8.232 -0.151 RESID 61 (Q): N 120.206 120.206 119.780 0.426 RESID 61 (Q): HA 4.162 4.162 3.973 0.189 RESID 61 (Q): C 178.002 178.002 178.467 -0.465 RESID 61 (Q): CA 57.905 57.905 58.910 -1.005 RESID 61 (Q): CB 28.579 28.579 28.609 -0.030 RESID 61 (Q): H 8.111 8.111 8.086 0.025 RESID 62 (Q): N 118.980 118.980 119.186 -0.206 RESID 62 (Q): HA 4.129 4.129 4.010 0.119 RESID 62 (Q): C 177.624 177.624 178.374 -0.750 RESID 62 (Q): CA 57.636 57.636 58.835 -1.199 RESID 62 (Q): CB 28.636 28.636 28.671 -0.035 RESID 62 (Q): H 8.203 8.203 8.459 -0.256 RESID 63 (A): N 122.712 122.712 121.913 0.799 RESID 63 (A): HA 4.206 4.206 4.142 0.064 RESID 63 (A): C 178.922 178.922 178.773 0.149 RESID 63 (A): CA 53.896 53.896 54.499 -0.603 RESID 63 (A): CB 18.459 18.459 18.180 0.279 RESID 63 (A): H 8.004 8.004 8.037 -0.033 RESID 64 (A): N 120.813 120.813 120.700 0.113 RESID 64 (A): HA 4.232 4.232 4.127 0.105 RESID 64 (A): C 178.732 178.732 178.824 -0.092 RESID 64 (A): CA 53.516 53.516 54.172 -0.656 RESID 64 (A): CB 18.630 18.630 19.124 -0.494 RESID 64 (A): H 7.837 7.837 7.601 0.236 RESID 65 (L): N 119.196 119.196 119.267 -0.071 RESID 65 (L): HA 4.257 4.257 4.239 0.018 RESID 65 (L): C 178.038 178.038 177.961 0.077 RESID 65 (L): CA 55.822 55.822 56.250 -0.428 RESID 65 (L): CB 42.264 42.264 42.178 0.086 RESID 65 (L): H 7.765 7.765 7.737 0.028 RESID 66 (Q): N 119.365 119.365 115.795 3.570 RESID 66 (Q): HA 4.275 4.275 3.898 0.377 RESID 66 (Q): C 176.120 176.120 175.560 0.560 RESID 66 (Q): CA 56.067 56.067 56.984 -0.917 RESID 66 (Q): CB 29.132 29.132 27.074 2.058 RESID 66 (Q): H 7.967 7.967 8.446 -0.479 RESID 67 (K): N 121.521 121.521 116.598 4.923 RESID 67 (K): HA 4.309 4.309 4.397 -0.088 RESID 67 (K): C 176.437 176.437 174.965 1.472 RESID 67 (K): CA 56.389 56.389 56.554 -0.165 RESID 67 (K): CB 33.041 33.041 33.700 -0.659 RESID 67 (K): H 8.053 8.053 8.195 -0.142 RESID 68 (Q): N 121.970 121.970 118.956 3.014 RESID 68 (Q): HA 4.339 4.339 4.537 -0.198 RESID 68 (Q): C 175.120 175.120 174.916 0.204 RESID 68 (Q): CA 56.000 56.000 56.127 -0.127 RESID 68 (Q): CB 29.498 29.498 29.875 -0.377 RESID 68 (Q): H 8.314 8.314 8.213 0.101 N HA C CA CB H RESID 3 (Q): 2.037 0.240 -0.072 -0.580 1.931 0.233 RESID 4 (K): 0.885 0.041 -0.693 0.826 0.804 1.018 RESID 5 (Q): -1.018 -0.002 0.365 -0.088 -0.578 0.285 RESID 6 (Q): 0.772 -0.035 0.400 0.651 0.564 0.116 RESID 7 (I): -0.946 -0.259 -0.333 1.770 1.024 0.493 RESID 8 (M): -1.415 -0.064 -1.390 0.166 0.531 0.141 RESID 9 (A): -2.839 0.035 1.533 0.222 -0.168 -0.579 RESID 10 (A): -0.749 0.158 1.677 0.252 0.820 -0.324 RESID 11 (L): 2.208 0.003 -0.038 0.343 -1.379 0.272 RESID 12 (N): -1.518 0.024 1.458 -1.719 -1.732 0.222 RESID 13 (S): -1.173 0.201 0.006 -0.549 -0.100 -0.065 RESID 14 (Q): 2.330 0.001 1.592 -0.250 0.123 -0.245 RESID 15 (T): -0.064 -0.477 0.270 0.984 -0.355 0.528 RESID 16 (A): -1.775 0.128 1.110 0.435 0.492 -0.330 RESID 17 (V): -0.302 -0.055 1.349 1.558 -0.114 -0.218 RESID 18 (Q): 0.326 -0.288 1.716 0.808 0.527 0.447 RESID 19 (F): -1.181 0.267 -0.186 -1.106 -2.417 0.171 RESID 20 (Q): 0.271 0.122 0.421 -0.325 -0.638 -0.015 RESID 21 (Q): -0.708 0.006 0.347 0.067 -0.618 0.095 RESID 22 (Y): -1.427 0.080 0.721 0.982 0.384 0.046 RESID 23 (A): -0.641 0.103 0.532 0.585 0.243 -0.049 RESID 24 (A): -2.094 -0.155 0.063 -0.094 -0.915 0.033 RESID 25 (Q): -0.740 -0.021 -0.244 -0.430 -0.230 -0.539 RESID 26 (Q): -0.696 -0.196 -0.076 -0.135 -0.458 -0.007 RESID 27 (Y): -3.259 0.165 -0.805 0.374 1.446 -0.369 RESID 28 (P): ----- -0.116 1.373 0.605 -0.883 ----- RESID 29 (G): -2.011 ----- -1.351 0.583 ----- -0.046 RESID 30 (N): -2.919 -0.123 -0.671 0.179 0.507 -0.525 RESID 31 (Y): -0.857 -0.153 0.674 -1.001 -0.314 0.587 RESID 32 (E): 0.924 0.338 0.701 0.377 0.331 0.021 RESID 33 (Q): -0.581 -0.087 0.465 -0.611 0.007 -0.394 RESID 34 (Q): -1.991 -0.200 -0.799 0.871 -1.072 -0.151 RESID 35 (Q): -3.802 -0.173 0.187 0.110 0.049 -0.123 RESID 36 (I): 0.469 -0.096 0.220 0.048 0.698 -0.426 RESID 37 (L): -0.363 0.252 0.214 0.105 -0.174 0.113 RESID 38 (I): -0.531 -0.144 -0.164 1.259 0.641 0.248 RESID 39 (R): -2.492 -0.125 0.895 0.408 0.058 -0.697 RESID 40 (Q): -0.023 0.062 0.794 0.514 -0.002 0.127 RESID 41 (L): 0.890 -0.134 -0.078 0.704 -0.819 0.372 RESID 42 (Q): 0.128 0.211 1.274 -0.278 -0.810 -0.040 RESID 43 (E): 0.548 0.176 0.767 0.096 -0.268 -0.026 RESID 44 (Q): 0.684 0.105 0.613 0.103 0.045 0.406 RESID 45 (H): 1.214 -0.004 -0.949 1.287 1.754 0.909 RESID 46 (Y): -1.000 -0.220 -1.455 0.213 -0.741 -0.073 RESID 47 (Q): -1.415 -0.048 0.627 -0.211 -0.380 -0.352 RESID 48 (Q): 0.221 -0.091 -0.409 -0.141 -0.110 0.179 RESID 49 (Y): -0.125 -0.515 -1.434 1.034 0.767 0.569 RESID 50 (M): -2.874 0.605 1.911 -1.908 -2.026 0.102 RESID 51 (Q): 0.100 0.259 0.401 -0.358 -0.027 -0.091 RESID 52 (Q): -0.133 -0.023 0.243 0.504 -0.088 0.324 RESID 53 (L): -0.340 -0.011 1.129 -0.289 0.577 0.202 RESID 54 (Y): 0.119 0.412 -0.152 -1.746 -0.443 -0.654 RESID 55 (Q): -0.395 -0.193 0.695 -0.195 -0.527 -0.037 RESID 56 (V): 0.332 0.155 0.466 -0.844 0.364 0.111 RESID 57 (Q): 0.420 -0.228 0.352 0.361 0.006 -0.110 RESID 58 (L): -0.543 -0.093 0.894 0.291 0.254 0.528 RESID 59 (A): 0.075 0.264 0.659 -0.692 -0.101 -0.346 RESID 60 (Q): 0.461 0.252 -0.104 -0.980 -0.199 -0.151 RESID 61 (Q): 0.426 0.189 -0.465 -1.005 -0.030 0.025 RESID 62 (Q): -0.206 0.119 -0.750 -1.199 -0.035 -0.256 RESID 63 (A): 0.799 0.064 0.149 -0.603 0.279 -0.033 RESID 64 (A): 0.113 0.105 -0.092 -0.656 -0.494 0.236 RESID 65 (L): -0.071 0.018 0.077 -0.428 0.086 0.028 RESID 66 (Q): 3.570 0.377 0.560 -0.917 2.058 -0.479 RESID 67 (K): 4.923 -0.088 1.472 -0.165 -0.659 -0.142 RESID 68 (Q): 3.014 -0.198 0.204 -0.127 -0.377 0.101 DATA CS_STAT_INFO N RMS: 1.559 ppm Count: 65 Average Difference: 0.261 +/- 1.549 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 68 Average Difference: -0.025 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 67 Average Difference: -0.271 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 0.751 ppm Count: 67 Average Difference: 0.003 +/- 0.757 ppm DATA CS_STAT_INFO CB RMS: 0.805 ppm Count: 66 Average Difference: 0.031 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 65 Average Difference: -0.021 +/- 0.348 ppm